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PMC:7128678 / 6602-7854 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
193 862-873 Chemical denotes chloroquine MESH:D002738
194 884-902 Chemical denotes hydroxychloroquine MESH:D006886
195 904-910 Chemical denotes CLQ-OH
196 926-932 Chemical denotes CLQ-OH
197 938-944 Chemical denotes CLQ-OH
198 969-975 Chemical denotes CLQ-OH
199 979-984 Chemical denotes water MESH:D014867
200 1037-1042 Chemical denotes water MESH:D014867
201 1062-1063 Chemical denotes c MESH:D002244
202 1113-1119 Chemical denotes carbon MESH:D002244
203 1128-1136 Chemical denotes nitrogen MESH:D009584
204 1144-1150 Chemical denotes oxygen MESH:D010100
205 1157-1165 Chemical denotes hydrogen MESH:D006859
206 1195-1203 Chemical denotes chlorine MESH:D002713
207 1220-1226 Chemical denotes CLQ-OH
217 35-41 Chemical denotes CLQ-OH
218 163-169 Chemical denotes CLQ-OH
219 232-237 Chemical denotes water MESH:D014867
220 277-283 Chemical denotes CLQ-OH
221 437-442 Chemical denotes water MESH:D014867
222 560-565 Chemical denotes water MESH:D014867
223 586-592 Chemical denotes CLQ-OH
224 701-707 Chemical denotes CLQ-OH
225 760-765 Chemical denotes water MESH:D014867

LitCovid-PMC-OGER-BB

Id Subject Object Predicate Lexical cue
T147 105-114 CHEBI:36357;CHEBI:36357 denotes molecules
T148 145-153 CHEBI:29191;CHEBI:29191 denotes hydroxyl
T149 154-159 CHEBI:24433;CHEBI:24433 denotes group
T150 176-178 CHEBI:46882;CHEBI:46882 denotes OH
T151 179-184 CHEBI:24433;CHEBI:24433 denotes group
T152 232-237 CHEBI:15377;CHEBI:15377 denotes water
T153 271-275 CHEBI:23888;CHEBI:23888 denotes drug
T154 437-442 CHEBI:15377;CHEBI:15377 denotes water
T155 443-452 CHEBI:36357;CHEBI:36357 denotes molecules
T156 560-565 CHEBI:15377;CHEBI:15377 denotes water
T157 566-575 CHEBI:36357;CHEBI:36357 denotes molecules
T158 760-765 CHEBI:15377;CHEBI:15377 denotes water
T159 766-775 CHEBI:36357;CHEBI:36357 denotes molecules
T160 862-873 CHEBI:3638;DG_10;CHEBI:3638 denotes chloroquine
T161 884-902 CHEBI:5801;DG_20;CHEBI:5801 denotes hydroxychloroquine
T162 979-984 CHEBI:15377;CHEBI:15377 denotes water
T163 1037-1042 CHEBI:15377;CHEBI:15377 denotes water
T164 1048-1057 CHEBI:36357;CHEBI:36357 denotes molecules
T165 1195-1203 CHEBI:33910;CHEBI:33910 denotes chlorine
T166 1204-1208 CHEBI:33250;CHEBI:33250 denotes atom

LitCovid-PD-FMA-UBERON

Id Subject Object Predicate Lexical cue fma_id
T37 424-426 Body_part denotes Å2 http://purl.org/sig/ont/fma/fma66595

LitCovid-PD-UBERON

Id Subject Object Predicate Lexical cue uberon_id
T3 1087-1091 Body_part denotes tube http://purl.obolibrary.org/obo/UBERON_0000025

LitCovid-PD-CLO

Id Subject Object Predicate Lexical cue
T39 63-64 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T40 65-66 http://purl.obolibrary.org/obo/CLO_0001021 denotes b
T41 134-135 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T42 185-188 http://purl.obolibrary.org/obo/CLO_0051582 denotes has
T43 189-190 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T44 294-295 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T45 401-402 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T46 424-426 http://purl.obolibrary.org/obo/CLO_0001562 denotes Å2
T47 424-426 http://purl.obolibrary.org/obo/CLO_0001563 denotes Å2
T48 914-915 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T49 923-924 http://purl.obolibrary.org/obo/CLO_0001021 denotes b
T50 1087-1091 http://purl.obolibrary.org/obo/UBERON_0000025 denotes tube

LitCovid-PD-CHEBI

Id Subject Object Predicate Lexical cue chebi_id
T90 105-114 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T91 145-159 Chemical denotes hydroxyl group http://purl.obolibrary.org/obo/CHEBI_43176
T92 145-153 Chemical denotes hydroxyl http://purl.obolibrary.org/obo/CHEBI_29191
T93 154-159 Chemical denotes group http://purl.obolibrary.org/obo/CHEBI_24433
T94 179-184 Chemical denotes group http://purl.obolibrary.org/obo/CHEBI_24433
T95 232-237 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T96 271-275 Chemical denotes drug http://purl.obolibrary.org/obo/CHEBI_23888
T97 437-442 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T98 443-452 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T99 560-565 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T100 566-575 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T101 760-765 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T102 766-775 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T103 862-873 Chemical denotes chloroquine http://purl.obolibrary.org/obo/CHEBI_3638
T104 884-902 Chemical denotes hydroxychloroquine http://purl.obolibrary.org/obo/CHEBI_5801
T105 979-984 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T106 1037-1042 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T107 1048-1057 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T108 1113-1119 Chemical denotes carbon http://purl.obolibrary.org/obo/CHEBI_27594|http://purl.obolibrary.org/obo/CHEBI_33415
T110 1128-1136 Chemical denotes nitrogen http://purl.obolibrary.org/obo/CHEBI_25555
T111 1144-1150 Chemical denotes oxygen http://purl.obolibrary.org/obo/CHEBI_25805
T112 1157-1165 Chemical denotes hydrogen http://purl.obolibrary.org/obo/CHEBI_49637
T113 1195-1208 Chemical denotes chlorine atom http://purl.obolibrary.org/obo/CHEBI_23116
T114 1195-1203 Chemical denotes chlorine http://purl.obolibrary.org/obo/CHEBI_29310
T115 1204-1208 Chemical denotes atom http://purl.obolibrary.org/obo/CHEBI_33250

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T51 0-68 Sentence denotes The chemical structures of CLQ and CLQ-OH are shown in Fig. 1 (a,b).
T52 69-170 Sentence denotes The only difference between the two molecules is the presence of a terminal hydroxyl group in CLQ-OH.
T53 171-276 Sentence denotes This OH group has a marked influence on the conformation and water-solubilization properties of the drug.
T54 277-383 Sentence denotes CLQ-OH may adopt a wide range of conformations, the most stable being the extended one shown in Fig. 1(c).
T55 384-603 Sentence denotes When immersed in a periodic box of 31.5 Å2 with 1042 water molecules, the system reached, at equilibrium, an estimated energy of interaction of -92 kJ.mol−1, accounting for 56 water molecules solvating CLQ-OH Fig. 1(d).
T56 604-718 Sentence denotes In contrast, due to an intramolecular hydrophobic effect, CLQ appeared to be more condensed than CLQ-OH Fig. 1(e).
T57 719-832 Sentence denotes At equilibrium, CLQ was surrounded by 58 water molecules with an energy of interaction of -79 kJ.mol−1 Fig. 1(f).
T58 833-1043 Sentence denotes Fig. 1 Chemical structure of chloroquine (CLQ) and hydroxychloroquine (CLQ-OH). (a) CLQ. (b) CLQ-OH. (c) CLQ-OH extended conformer. (d) CLQ-OH in water. (e) Typical condensed conformer of CLQ. (f) CLQ in water.
T59 1044-1174 Sentence denotes The molecules in (c–f) are shown in either tube or sphere rendering (carbon, green; nitrogen, blue; oxygen, red; hydrogen, white).
T60 1175-1252 Sentence denotes In (c) and (e), the chlorine atom of CLQ and CLQ-OH is indicated by an arrow.