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U6B
U6B
Name:4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
Formula:C22 H24 N4 O2
SMILES:O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
InChi:InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1
Definition date:2013-10-31
Last modified:2024-09-27
Release date:2014-03-19
Identifier:4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide
VEE
VEE
Name:(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C15 H30 N4 O4
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1
Synonyms:N-alkyl mannocyclophellitol aziridine
Definition date:2021-05-11
Last modified:2024-09-27
Release date:2022-02-02
Identifier:(1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
UYA
UYA
Name:(4R)-4-hydroxy-D-proline
Formula:C5 H9 N O3
SMILES:N1CC(CC1C(O)=O)O
InChi:InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
Definition date:2020-06-04
Last modified:2024-09-27
Release date:2020-12-30
Identifier:(4R)-4-hydroxy-D-proline
YKP
YKP
Name:(1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C22 H37 F2 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H37F2N3O8S/c1-12(2)10-16(27-21(31)35-13(3)14-4-7-22(23,24)8-5-14)19(29)26-17(20(30)36(32,33)34)11-15-6-9-25-18(15)28/h12-17,20,30H,4-11H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t13-,15-,16-,17-,20-/m0/s1
Definition date:2021-03-11
Last modified:2024-09-27
Release date:2021-03-24
Identifier:(1S,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
X6T
X6T
Name:(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C30 H46 F3 N5 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C30H46F3N5O6/c1-27(2,3)21(36-26(44)30(31,32)33)25(43)38-12-16-18(29(16,6)7)19(38)23(41)35-17(11-15-9-8-10-34-22(15)40)20(39)24(42)37-13-28(4,5)14-37/h15-21,39H,8-14H2,1-7H3,(H,34,40)(H,35,41)(H,36,44)/t15-,16-,17-,18-,19-,20+,21+/m0/s1
Definition date:2022-11-02
Last modified:2024-09-27
Release date:2023-10-11
Identifier:(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
VEF
VEF
Name:(3S)-3-azanyl-2,2-bis(oxidanyl)butanoic acid
Formula:C4 H9 N O4
SMILES:C[CH](N)C(O)(O)C(O)=O
InChi:InChI=1S/C4H9NO4/c1-2(5)4(8,9)3(6)7/h2,8-9H,5H2,1H3,(H,6,7)/t2-/m0/s1
Synonyms:(3S)-3-azanyl-2-oxidanylidene-butanoic acid (precursor)
Definition date:2023-03-03
Last modified:2024-09-27
Release date:2023-07-19
Identifier:(3~{S})-3-azanyl-2,2-bis(oxidanyl)butanoic acid
TRL
TRL
Name:{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER
Formula:C19 H35 N3 O6 S
SMILES:O=C(N1CCC(NS(=O)(=O)C)C1C(C=O)CC)C(NC(=O)OC(C)(C)C)C(C)C
InChi:InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1
Synonyms:GW472467X
Definition date:2002-11-01
Last modified:2024-09-27
Identifier:tert-butyl [(1S)-1-({(2R,3S)-2-[(1S)-1-formylpropyl]-3-[(methylsulfonyl)amino]pyrrolidin-1-yl}carbonyl)-2-methylpropyl]carbamate
ZO1
ZO1
Name:3-(trifluoromethyl)benzaldehyde
Formula:C8 H5 F3 O2
SMILES:FC(F)(F)c1cccc(C=O)c1
InChi:InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
Definition date:2021-05-12
Last modified:2024-09-27
Release date:2022-03-02
Identifier:3-(trifluoromethyl)benzaldehyde
3Y0
3Y0
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:C28 H49 N5 O13 P2 S
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O
InChi:InChI=1S/C28H49N5O13P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-24-22(35)19(45-28(24)49)15-43-48(39,40)46-47(37,38)42-14-18-21(34)23(36)27(44-18)33-17-32-20-25(29)30-16-31-26(20)33/h16-19,21-24,27-28,34-36,49H,2-15H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t18-,19-,21-,22-,23-,24-,27-,28-/m1/s1
Definition date:2014-12-09
Last modified:2024-09-27
Release date:2016-01-13
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
TRM
TRM
Name:1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID
Formula:C8 H6 N2 O2
SMILES:O=C(O)c2nc1ccccc1n2
InChi:InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
Definition date:2000-09-12
Last modified:2024-09-27
Identifier:1H-benzimidazole-2-carboxylic acid
VEG
VEG
Name:ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
Formula:C25 H33 N3 O4
SMILES:N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
InChi:InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
Definition date:2020-08-05
Last modified:2024-09-27
Release date:2020-12-02
Identifier:ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
Y33
Y33
Name:(5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:C17 H27 N3 O6 S
SMILES:CC1(CC(SC2CC(NC2)C(=O)N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O
InChi:InChI=1S/C17H27N3O6S/c1-8(21)12(15(23)24)17(2)6-11(13(19-17)16(25)26)27-9-5-10(18-7-9)14(22)20(3)4/h8-10,12,18-19,21H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,12+,17-/m1/s1
Definition date:2023-01-03
Last modified:2024-09-27
Release date:2023-10-11
Identifier:(5R)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
TRN
TRN
Name:NZ2-TRYPTOPHAN
Formula:C10 H11 N3 O2
SMILES:O=C(O)C(N)Cc2c1cccnc1nc2
InChi:InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine
YKS
YKS
Name:(1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C28 H41 F2 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC(Cc1ccccc1)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C28H41F2N3O8S/c1-17(2)14-21(25(35)32-22(26(36)42(38,39)40)16-20-10-13-31-24(20)34)33-27(37)41-23(15-18-6-4-3-5-7-18)19-8-11-28(29,30)12-9-19/h3-7,17,19-23,26,36H,8-16H2,1-2H3,(H,31,34)(H,32,35)(H,33,37)(H,38,39,40)/t20-,21-,22-,23-,26+/m0/s1
Definition date:2021-03-11
Last modified:2024-09-27
Release date:2021-03-24
Identifier:(1R,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Z22
Z22
Name:S-methyl methanesulfonothioate
Formula:C2 H6 O2 S2
SMILES:CS[S](C)(=O)=O
InChi:InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
Synonyms:S-Methyl methanethiosulfonate
Definition date:2009-11-18
Last modified:2024-09-27
Identifier:methylsulfanylsulfonylmethane
TRO
TRO
Name:2-HYDROXY-TRYPTOPHAN
Formula:C11 H12 N2 O3
SMILES:O=C(O)C(N)Cc2c1ccccc1nc2O
InChi:InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:2-hydroxy-L-tryptophan
VEJ
VEJ
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:C24 H33 N3 O3
SMILES:N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2
InChi:InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1
Definition date:2020-08-05
Last modified:2024-09-27
Release date:2020-12-02
Identifier:N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
3Y2
3Y2
Name:2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:C16 H21 Cl N4 O2
SMILES:O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
InChi:InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
Definition date:2014-12-09
Last modified:2024-09-27
Release date:2015-09-09
Identifier:2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
TRQ
TRQ
Name:2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPIONIC ACID
Formula:C11 H10 N2 O4
SMILES:O=C(O)C(N)Cc2c1C=CC(=O)C(=O)c1nc2
InChi:InChI=1S/C11H10N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13H,3,12H2,(H,16,17)/t7-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-(6,7-dioxo-6,7-dihydro-1H-indol-3-yl)-L-alanine
Y37
Y37
Name:(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
Formula:C14 H18 F N2 O7 P
SMILES:C1C(C(=CC1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F
InChi:InChI=1S/C14H18FN2O7P/c1-7-13(18)10(9(4-16-7)6-24-25(21,22)23)5-17-12-3-8(14(19)20)2-11(12)15/h3-4,8,11,17-18H,2,5-6H2,1H3,(H,19,20)(H2,21,22,23)/t8-,11-/m1/s1
Definition date:2021-02-01
Last modified:2024-09-27
Release date:2022-02-16
Identifier:(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
YKV
YKV
Name:(1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C28 H41 F2 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC(Cc1ccccc1)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C28H41F2N3O8S/c1-17(2)14-21(25(35)32-22(26(36)42(38,39)40)16-20-10-13-31-24(20)34)33-27(37)41-23(15-18-6-4-3-5-7-18)19-8-11-28(29,30)12-9-19/h3-7,17,19-23,26,36H,8-16H2,1-2H3,(H,31,34)(H,32,35)(H,33,37)(H,38,39,40)/t20-,21-,22-,23-,26-/m0/s1
Definition date:2021-03-11
Last modified:2024-09-27
Release date:2021-03-24
Identifier:(1S,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
VEM
VEM
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:C23 H31 N3 O3
SMILES:N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC
InChi:InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1
Definition date:2020-08-05
Last modified:2024-09-27
Release date:2020-12-02
Identifier:N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
X70
X70
Name:(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C28 H40 F5 N5 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C28H40F5N5O6/c1-25(2,3)19(36-24(44)28(31,32)33)23(43)38-10-14-16(26(14,4)5)17(38)21(41)35-15(9-13-7-6-8-34-20(13)40)18(39)22(42)37-11-27(29,30)12-37/h13-19,39H,6-12H2,1-5H3,(H,34,40)(H,35,41)(H,36,44)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:2022-11-02
Last modified:2024-09-27
Release date:2023-10-11
Identifier:(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
YKY
YKY
Name:(1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
Formula:C21 H28 F N3 O8 S
SMILES:O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H28FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,8,12-13,16-17,20,28H,7,9-11H2,1-2H3,(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20+/m0/s1
Definition date:2021-03-12
Last modified:2024-09-27
Release date:2021-03-24
Identifier:(1R,2S)-2-[(N-{[(2-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
WQF
WQF
Name:(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
Formula:C12 H17 N2 O7 P
SMILES:Oc1c(CNC(C=C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,10,14-15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
Definition date:2022-10-12
Last modified:2024-09-27
Release date:2023-10-25
Identifier:(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid

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PDB entries from 2024-10-09

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