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    S O O NH HO O OH O F N O
    051
    Name:(1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID
    Formula:C26 H23 F N2 O7 S
    SMILES:O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4
    InChi:InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1
    Definition date:2010-08-26
    Last modified:2011-06-04
    Identifier:(1R,3R,4S)-4-[({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)amino]cyclohexane-1,3-dicarboxylic acid
    N NH N N N O O N H H 3 C O
    052
    Name:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
    Formula:C29 H32 N6 O3
    SMILES:c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
    InChi:InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
    Definition date:2015-04-24
    Last modified:2016-04-22
    Release date:2016-04-27
    Identifier:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
    NH 2 O F F F HO O N N N H
    053
    Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
    Formula:C21 H15 F3 N4 O3
    SMILES:FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
    InChi:InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
    Definition date:2011-06-28
    Last modified:2011-08-26
    Identifier:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
    N N H O O N S F F F NH 2 N O OH
    054
    Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
    Formula:C22 H14 F3 N5 O4 S
    SMILES:FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5
    InChi:InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)
    Definition date:2011-06-29
    Last modified:2011-08-26
    Identifier:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
    O N H OH O CH 3 HN Cl O HN
    055
    Name:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
    Formula:C27 H22 Cl N3 O4
    SMILES:Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
    InChi:InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
    Definition date:2008-06-10
    Last modified:2011-06-04
    Identifier:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
    Cl Cl OH S O
    056
    Name:3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID
    Formula:C15 H12 Cl2 O2 S
    SMILES:Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2
    InChi:InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19)
    Definition date:2011-06-04
    Last modified:2014-09-05
    Identifier:3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}benzoic acid
    CH 3 N N H O N HO CH 3 H 3 C N H
    057
    Name:N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
    Formula:C21 H22 N4 O2
    SMILES:O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
    InChi:InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
    Definition date:2009-01-09
    Last modified:2011-06-04
    Identifier:N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
    O Cl HO N F
    058
    Name:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
    Formula:C22 H15 Cl F N O2
    SMILES:Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
    InChi:InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
    Definition date:2011-06-27
    Last modified:2011-08-26
    Identifier:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
    P NH 2 OH O O OH CH 3 H 3 C N H O O S
    059
    Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
    Formula:C22 H31 N2 O6 P S
    SMILES:O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2
    InChi:InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
    Definition date:2007-04-20
    Last modified:2011-06-04
    Identifier:(2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
    O O N N HN O N H NH
    05B
    Name:2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
    Formula:C22 H21 N5 O3
    SMILES:O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
    InChi:InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
    Definition date:2011-03-17
    Last modified:2011-06-04
    Identifier:2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
    O H 3 C OH Se OH HO HO
    05L
    Name:heptyl 1-seleno-beta-D-glucopyranoside
    Formula:C13 H26 O5 Se
    SMILES:[Se](CCCCCCC)C1OC(C(O)C(O)C1O)CO
    InChi:InChI=1S/C13H26O5Se/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
    Synonyms:heptyl 1-seleno-beta-D-glucoside
    Definition date:2011-11-29
    Last modified:2020-07-17
    Identifier:heptyl 1-seleno-beta-D-glucopyranoside
    N H OH H 3 C HO O
    05N
    Name:(3R,4R)-4-hydroxy-3-methyl-L-proline
    Formula:C6 H11 N O3
    SMILES:O=C(O)C1NCC(O)C1C
    InChi:InChI=1S/C6H11NO3/c1-3-4(8)2-7-5(3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
    Definition date:2012-10-25
    Last modified:2019-04-14
    Release date:2012-12-21
    Identifier:(3R,4R)-4-hydroxy-3-methyl-L-proline
    O Cl Cl OH
    05R
    Name:2-(3,4-dichlorophenyl)ethanoic acid
    Formula:C8 H6 Cl2 O2
    SMILES:Clc1ccc(cc1Cl)CC(=O)O
    InChi:InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
    Definition date:2012-10-26
    Last modified:2014-09-05
    Release date:2013-03-27
    Identifier:(3,4-dichlorophenyl)acetic acid
    H 2 N O CH 3 NH NH H 3 C H 3 C CH 3 O N
    05S
    Name:(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
    Formula:C24 H32 N4 O2
    SMILES:O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
    InChi:InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1
    Definition date:2011-02-24
    Last modified:2011-06-04
    Identifier:(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
    NH H 2 N NH NH 2
    05T
    Name:1-[4-(aminomethyl)cyclohexyl]guanidine
    Formula:C8 H18 N4
    SMILES:[N@H]=C(N)NC1CCC(CC1)CN
    InChi:InChI=1S/C8H18N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h6-7H,1-5,9H2,(H4,10,11,12)/t6-,7-
    Definition date:2012-10-26
    Last modified:2014-09-05
    Release date:2013-03-27
    Identifier:1-[trans-4-(aminomethyl)cyclohexyl]guanidine
    NH 2 CH 3 H 3 C OH H 3 C CH 3
    05U
    Name:(3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol
    Formula:C9 H21 N O
    SMILES:CC(C)C[CH](N)[CH](O)C(C)C
    InChi:InChI=1S/C9H21NO/c1-6(2)5-8(10)9(11)7(3)4/h6-9,11H,5,10H2,1-4H3/t8-,9-/m0/s1
    Definition date:2012-11-01
    Last modified:2014-01-24
    Release date:2014-01-29
    Identifier:(3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol
    NH 2 H 3 C CH 3 CH 3 OH OH
    05W
    Name:(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
    Formula:C9 H21 N O2
    SMILES:CC(C)C[CH](N)[CH](O)[CH](C)CO
    InChi:InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1
    Definition date:2012-12-10
    Last modified:2014-02-07
    Release date:2014-02-12
    Identifier:(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
    H 3 C NH 2 S HO O
    060
    Name:S-methyl-D-cysteine
    Formula:C4 H9 N O2 S
    SMILES:O=C(O)C(N)CSC
    InChi:InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
    Definition date:2013-01-25
    Last modified:2014-09-05
    Release date:2013-03-20
    Identifier:S-methyl-D-cysteine
    N CH 3 N OH O N N N H N
    061
    Name:2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE
    Formula:C26 H24 N6 O2
    SMILES:O=C1c5cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC
    InChi:InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)
    Synonyms:L-159,061
    Definition date:1999-07-08
    Last modified:2011-06-04
    Identifier:2-butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}quinazolin-4(3H)-one
    N H Cl NH 2 _ O O O + N OH N
    062
    Name:3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
    Formula:C26 H25 Cl N4 O4
    SMILES:O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5
    InChi:InChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1
    Definition date:2005-05-26
    Last modified:2011-06-04
    Identifier:N-[2-(aminomethyl)-5-chlorobenzyl]-1-{[(5R)-5-hydroxy-2-oxido-5H-indeno[1,2-c]pyridin-5-yl]carbonyl}-L-prolinamide
    O HN CH 3 H 3 C O CH 3 H 3 C H 3 C O O H 3 C CH 3 O O H 3 C H 3 C O HN N H N HN O HO O F O O S N O N H NH H 3 C
    063
    Name:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
    Formula:C53 H69 F N8 O13 S
    SMILES:N1CCc5c(C1(CC(Nc2nccs2)=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5
    InChi:InChI=1S/C53H69FN8O13S/c1-50(2,3)73-47(67)59-39(12-11-20-56-45(61-48(68)74-51(4,5)6)62-49(69)75-52(7,8)9)43(64)55-22-24-70-25-26-71-40-28-34-19-21-58-53(10,31-42(63)60-46-57-23-27-76-46)37(34)30-41(40)72-35-17-18-36(38(54)29-35)32-13-15-33(16-14-32)44(65)66/h13-18,23,27-30,39,58H,11-12,19-22,24-26,31H2,1-10H3,(H,55,64)(H,59,67)(H,65,66)(H,57,60,63)(H2,56,61,62,68,69)/t39-,53+/m0/s1
    Definition date:2019-08-20
    Last modified:2019-11-01
    Release date:2019-11-06
    Identifier:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
    Cl O O Cl Cl O OH N H 3 C CH 3
    064
    Name:3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
    Formula:C28 H22 Cl3 N O4
    SMILES:O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
    InChi:InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
    Definition date:2008-06-05
    Last modified:2011-06-04
    Identifier:3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
    NH O O O O O O O S O N H 3 C CH 3 OH
    065
    Name:(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE
    Formula:C28 H36 N2 O9 S
    SMILES:O=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
    InChi:InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
    Synonyms:RL-98065
    Definition date:2007-07-03
    Last modified:2020-05-26
    Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
    N H O O CH 3 H 3 C O H 3 C NH 2 N O S O N H 3 C
    066
    Name:6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
    Formula:C27 H26 N4 O5 S
    SMILES:O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
    InChi:InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
    Definition date:2009-04-03
    Last modified:2011-06-04
    Identifier:6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
    O Ru NH 2 S N O N N
    067
    Name:p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
    Formula:C18 H8 N4 O2 Ru S
    SMILES:O=S9(=O)N
    InChi:InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-9-13(15-16-17)10-3-1-2-4-10
    Definition date:2010-11-05
    Last modified:2011-10-07
    Identifier:[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]cyclopentadienyl}ruthenium
    168889
    PDB entries from 2020-09-16