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    O O S O O N N O N NH 2 NH
    00P
    Name:(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
    Formula:C22 H29 N5 O5 S
    SMILES:O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4
    InChi:InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1
    Definition date:2010-10-28
    Last modified:2011-07-13
    Identifier:(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
    S OH NH HN NH 2 N H N O NH 2 N O
    00Q
    Name:D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
    Formula:C27 H35 N7 O3 S
    SMILES:O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
    InChi:InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1
    Synonyms:RWJ-30353
    Definition date:2010-10-28
    Last modified:2020-06-17
    Identifier:D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide
    S N H HN N H 2 N O O O N N O N O
    00R
    Name:(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
    Formula:C24 H29 N7 O5 S
    SMILES:O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5
    InChi:InChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)/t16-,17-,20-/m0/s1
    Definition date:2010-10-28
    Last modified:2011-07-13
    Identifier:(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
    NH 2 HN NH 2
    00S
    Name:4-(aminomethyl)benzenecarboximidamide
    Formula:C8 H11 N3
    SMILES:[N@H]=C(c1ccc(cc1)CN)N
    InChi:InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
    Definition date:2010-11-12
    Last modified:2012-01-13
    Identifier:4-(aminomethyl)benzenecarboximidamide
    NH 2 NH 2 Cl
    00T
    Name:(4-chlorobenzene-1,2-diyl)dimethanamine
    Formula:C8 H11 Cl N2
    SMILES:Clc1cc(c(cc1)CN)CN
    InChi:InChI=1S/C8H11ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4-5,10-11H2
    Definition date:2010-11-12
    Last modified:2012-01-13
    Identifier:(4-chlorobenzene-1,2-diyl)dimethanamine
    OH H 2 N O N O N
    00U
    Name:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
    Formula:C15 H19 N3 O3
    SMILES:O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
    InChi:InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1
    Definition date:2010-11-12
    Last modified:2012-01-13
    Identifier:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
    H 2 N OH O H 2 N OH
    00V
    Name:(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
    Formula:C7 H16 N2 O3
    SMILES:O=C(O)C(O)C(N)CCCCN
    InChi:InChI=1S/C7H16N2O3/c8-4-2-1-3-5(9)6(10)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/t5-,6-/m0/s1
    Definition date:2010-11-12
    Last modified:2012-01-13
    Identifier:(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
    NH 2 OH N H O NH H 2 N OH
    00W
    Name:3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
    Formula:C7 H16 N4 O3
    SMILES:O=C(O)C(O)C(N)CCCNC(=[N@H])N
    InChi:InChI=1S/C7H16N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1
    Definition date:2010-11-12
    Last modified:2011-06-04
    Identifier:3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
    H 2 N HO
    00X
    Name:(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
    Formula:C9 H11 N O
    SMILES:OC2Cc1ccccc1C2N
    InChi:InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1
    Definition date:2010-07-16
    Last modified:2012-01-13
    Identifier:(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
    NH 2 HO NH N S HN NH 2
    00Y
    Name:1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
    Formula:C9 H17 N5 O S
    SMILES:OC(c1nccs1)C(N)CCCNC(=[N@H])N
    InChi:InChI=1S/C9H17N5OS/c10-6(2-1-3-14-9(11)12)7(15)8-13-4-5-16-8/h4-7,15H,1-3,10H2,(H4,11,12,14)/t6-,7-/m0/s1
    Definition date:2010-11-12
    Last modified:2012-01-13
    Identifier:1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
    HO
    010
    Name:phenylmethanol
    Formula:C7 H8 O
    SMILES:OCc1ccccc1
    InChi:InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
    Definition date:2010-11-15
    Last modified:2013-12-20
    Release date:2013-12-25
    Identifier:phenylmethanol
    O H 2 N OH
    011
    Name:7-aminoheptanoic acid
    Formula:C7 H15 N O2
    SMILES:O=C(O)CCCCCCN
    InChi:InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)
    Definition date:2010-11-16
    Last modified:2011-06-04
    Identifier:7-aminoheptanoic acid
    N CH 3 H 3 C N H O N O CH 3 O N H HO N H
    012
    Name:(4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide
    Formula:C31 H39 N5 O4
    SMILES:O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4
    InChi:InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
    Synonyms:(S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide
    Definition date:2008-03-17
    Last modified:2011-06-04
    Identifier:(4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide
    S N O O OH
    013
    Name:1,3-thiazol-5-ylmethyl hydrogen carbonate
    Formula:C5 H5 N O3 S
    SMILES:O=C(O)OCc1scnc1
    InChi:InChI=1S/C5H5NO3S/c7-5(8)9-2-4-1-6-3-10-4/h1,3H,2H2,(H,7,8)
    Definition date:2010-12-10
    Last modified:2012-01-13
    Identifier:1,3-thiazol-5-ylmethyl hydrogen carbonate
    N H N F O N OH N Cl
    014
    Name:1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
    Formula:C11 H6 Cl F N4 O2
    SMILES:O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
    InChi:InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)
    Definition date:2010-09-15
    Last modified:2011-06-04
    Identifier:1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
    NH 2 OH NH 2
    015
    Name:(2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
    Formula:C18 H24 N2 O
    SMILES:OC(C(N)Cc1ccccc1)CC(N)Cc2ccccc2
    InChi:InChI=1S/C18H24N2O/c19-16(11-14-7-3-1-4-8-14)13-18(21)17(20)12-15-9-5-2-6-10-15/h1-10,16-18,21H,11-13,19-20H2/t16-,17-,18-/m0/s1
    Definition date:2010-12-10
    Last modified:2012-01-13
    Identifier:(2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
    OH N O S CH 3 CH 3 NH CH 3 O HO NH O O CH 3
    016
    Name:(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
    Formula:C35 H41 N3 O6 S
    SMILES:O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
    InChi:InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30+,32+/m0/s1
    Synonyms:KNI-10772
    Definition date:2010-07-12
    Last modified:2020-06-17
    Identifier:(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
    O O O O N H N S O O H 2 N CH 3 H 3 C OH
    017
    Name:(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
    Formula:C27 H37 N3 O7 S
    SMILES:O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
    InChi:InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
    Synonyms:Darunavir
    Definition date:2004-01-27
    Last modified:2020-05-22
    Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    S N H O F F F _ O + N
    018
    Name:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
    Formula:C12 H9 F3 N2 O2 S
    SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
    InChi:InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
    Definition date:2009-05-07
    Last modified:2011-06-04
    Identifier:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
    N O S N H 3 C H 3 C H 3 C OH
    019
    Name:methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid
    Formula:C9 H14 N2 O2 S
    SMILES:O=C(O)N(Cc1nc(sc1)C(C)C)C
    InChi:InChI=1S/C9H14N2O2S/c1-6(2)8-10-7(5-14-8)4-11(3)9(12)13/h5-6H,4H2,1-3H3,(H,12,13)
    Definition date:2010-12-10
    Last modified:2012-01-13
    Identifier:methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid
    N H O CH 3 CH 3 HO O N H O OH S O Cl P OH O O HO N NH 2 N HO N N O O P O OH O P O
    01A
    Name:4-Chlorophenacyl-coenzyme A
    Formula:C29 H41 Cl N7 O17 P3 S
    SMILES:Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
    InChi:InChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
    Definition date:2008-04-28
    Last modified:2011-06-04
    Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
    NH 2 HO OH O
    01B
    Name:(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
    Formula:C10 H13 N O3
    SMILES:O=C(O)C(O)C(N)Cc1ccccc1
    InChi:InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m1/s1
    Definition date:2010-06-18
    Last modified:2011-07-13
    Identifier:(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
    F F F F F O NH 2 N H
    01C
    Name:(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
    Formula:C13 H11 F5 N2 O
    SMILES:FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2
    InChi:InChI=1S/C13H11F5N2O/c14-12(15,13(16,17)18)11(21)9(19)5-7-6-20-10-4-2-1-3-8(7)10/h1-4,6,9,20H,5,19H2/t9-/m0/s1
    Definition date:2011-02-22
    Last modified:2012-01-13
    Identifier:(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
    O N H OH H 3 C O N H I CH 3 CH 3 CH 3 H 3 C O NH H 3 C H 3 C O NH O N
    01E
    Name:(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide
    Formula:C31 H44 I N5 O6
    SMILES:O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
    InChi:InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1
    Synonyms:BILC 821
    Definition date:2008-11-07
    Last modified:2020-06-17
    Identifier:(2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide
    O O H 3 C OH
    01F
    Name:ethyl hydrogen carbonate
    Formula:C3 H6 O3
    SMILES:O=C(O)OCC
    InChi:InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)
    Definition date:2011-02-22
    Last modified:2012-01-13
    Identifier:ethyl hydrogen carbonate
    169117
    PDB entries from 2020-09-23