Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
3ZV
3ZV
Name:5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
Formula:C16 H13 N O3
SMILES:O=C1c3cc(OC)ccc3N=C1c2ccc(OC)cc2
InChi:InChI=1S/C16H13NO3/c1-19-11-5-3-10(4-6-11)15-16(18)13-9-12(20-2)7-8-14(13)17-15/h3-9H,1-2H3
Definition date:2014-12-19
Last modified:2016-01-08
Release date:2016-01-13
Identifier:5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
41V
41V
Name:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
Formula:C26 H44 O3
SMILES:OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24-,26-/m1/s1
Definition date:2015-01-20
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
6Z1
6Z1
Name:2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
Formula:C17 H13 N3 O5
SMILES:Cc1onc(c1)C(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O
InChi:InChI=1S/C17H13N3O5/c1-9-6-14(20-25-9)16(22)19-11-2-3-15(21)12(8-11)13-7-10(17(23)24)4-5-18-13/h2-8,21H,1H3,(H,19,22)(H,23,24)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
KCH
KCH
Name:2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C12 H10 N2 O3
SMILES:Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C12H10N2O3/c13-8-1-2-11(15)9(6-8)10-5-7(12(16)17)3-4-14-10/h1-6,15H,13H2,(H,16,17)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
QNS
QNS
Name:N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
Formula:C25 H25 Cl N2 O5
SMILES:COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3Cl
InChi:InChI=1S/C25H25ClN2O5/c1-31-19-7-4-17(5-8-19)25(10-13-32-14-11-25)16-27-23(29)20-9-6-18(15-21(20)26)28-24(30)22-3-2-12-33-22/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,29)(H,28,30)
Definition date:2015-08-24
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
QS5
QS5
Name:N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)-5-methylfuran-2-carboxamide
Formula:C26 H28 N2 O5
SMILES:COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)cc4)cc3
InChi:InChI=1S/C26H28N2O5/c1-18-3-12-23(33-18)25(30)28-21-8-4-19(5-9-21)24(29)27-17-26(13-15-32-16-14-26)20-6-10-22(31-2)11-7-20/h3-12H,13-17H2,1-2H3,(H,27,29)(H,28,30)
Definition date:2015-08-24
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-5-methyl-furan-2-carboxamide
9CJ
9CJ
Name:2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
Formula:C21 H18 N2 O5
SMILES:COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O)c1
InChi:InChI=1S/C21H18N2O5/c1-28-16-4-2-3-13(9-16)10-20(25)23-15-5-6-19(24)17(12-15)18-11-14(21(26)27)7-8-22-18/h2-9,11-12,24H,10H2,1H3,(H,23,25)(H,26,27)
Definition date:2015-07-11
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
7WH
7WH
Name:2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
Formula:C15 H14 N2 O5
SMILES:COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C15H14N2O5/c1-22-8-14(19)17-10-2-3-13(18)11(7-10)12-6-9(15(20)21)4-5-16-12/h2-7,18H,8H2,1H3,(H,17,19)(H,20,21)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
59H
59H
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
Formula:C20 H25 N5 O6 S
SMILES:N(C(C1NC(C(O)=O)C(C)(C)S1)C=O)C(C(NC(N2C(NCC2)=O)=O)c3ccccc3)=O
InChi:InChI=1S/C20H25N5O6S/c1-20(2)14(17(28)29)24-16(32-20)12(10-26)22-15(27)13(11-6-4-3-5-7-11)23-19(31)25-9-8-21-18(25)30/h3-7,10,12-14,16,24H,8-9H2,1-2H3,(H,21,30)(H,22,27)(H,23,31)(H,28,29)/t12-,13-,14+,16-/m1/s1
Definition date:2015-08-27
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
59J
59J
Name:(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C23 H27 N5 O9 S
SMILES:c1(ccc(cc1)O)C(NC(=O)N2CCN(C(C2=O)=O)CC)C(=O)NC(C3SCC(C(=N3)C(O)=O)C)C(=O)O
InChi:InChI=1S/C23H27N5O9S/c1-3-27-8-9-28(20(32)19(27)31)23(37)26-15(12-4-6-13(29)7-5-12)17(30)24-16(22(35)36)18-25-14(21(33)34)11(2)10-38-18/h4-7,11,15-16,18,29H,3,8-10H2,1-2H3,(H,24,30)(H,26,37)(H,33,34)(H,35,36)/t11-,15+,16-,18+/m0/s1
Definition date:2015-08-27
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
5DF
5DF
Name:4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
Formula:C18 H16 N2 O3 S
SMILES:c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O)(=O)C
InChi:InChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)
Definition date:2015-09-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
5GN
5GN
Name:N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
Formula:C22 H19 Br N4 O S2
SMILES:c4c1c(cccc1Cc2cnc(s2)NC(=O)CSc3nc(cc(n3)C)C)ccc4Br
InChi:InChI=1S/C22H19BrN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)
Definition date:2015-09-24
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
53F
53F
Name:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
Formula:C29 H41 N3 O9 S
SMILES:Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(OC2CCOC3C2C(O)CO3)=O)Cc4ccc(OC)cc4
InChi:InChI=1S/C29H41N3O9S/c1-18(2)15-32(42(36,37)22-10-6-20(30)7-11-22)16-24(33)23(14-19-4-8-21(38-3)9-5-19)31-29(35)41-26-12-13-39-28-27(26)25(34)17-40-28/h4-11,18,23-28,33-34H,12-17,30H2,1-3H3,(H,31,35)/t23-,24+,25-,26-,27-,28-/m0/s1
Definition date:2015-07-21
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
55K
55K
Name:1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
Formula:C20 H22 N2 O5 S
SMILES:C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
InChi:InChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
Definition date:2015-07-29
Last modified:2016-01-08
Release date:2016-01-13
Identifier:1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
57R
57R
Name:(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:C19 H26 N4 O4
SMILES:OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)Cc2ccc(cc2)OC)C
InChi:InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m0/s1
Definition date:2015-08-12
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
4KG
4KG
Name:2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
Formula:C25 H23 N3 O2
SMILES:c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5
InChi:InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1
Definition date:2015-03-28
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
4O4
4O4
Name:6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
Formula:C25 H28 Cl N3 O6 S
SMILES:CCC(CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(c3cc4c(cc3)cc(Cl)cc4)(=O)=O)=O
InChi:InChI=1S/C25H28ClN3O6S/c1-3-21(30)16-29(36(33,34)22-7-5-18-14-20(26)6-4-19(18)15-22)23-8-9-28(25(23)32)17(2)24(31)27-10-12-35-13-11-27/h4-9,14-15,17,23H,3,10-13,16H2,1-2H3/t17-,23-/m0/s1
Definition date:2015-04-24
Last modified:2016-01-08
Release date:2016-01-13
Identifier:6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
4O5
4O5
Name:4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
Formula:C18 H15 Cl F N3 O4 S2
SMILES:CNC(c3ccc(N2C=CC(NS(C=Cc1ccc(Cl)s1)(=O)=O)C2=O)c(F)c3)=O
InChi:InChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1
Definition date:2015-04-26
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
44J
44J
Name:N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C21 H31 N9 O6 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CC(n3c4ncnc(N)c4nc3)C(O)C5O
InChi:InChI=1S/C21H31N9O6S2/c22-19-16-20(24-8-23-19)30(9-25-16)12-5-10(17(32)18(12)33)6-26-38(35,36)29-14(31)4-2-1-3-13-15-11(7-37-13)27-21(34)28-15/h8-13,15,17-18,26,32-33H,1-7H2,(H,29,31)(H2,22,23,24)(H2,27,28,34)/t10-,11+,12-,13+,15+,17+,18-/m1/s1
Definition date:2015-02-04
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
S2X
S2X
Name:2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C14 H12 N2 O4
SMILES:CC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C14H12N2O4/c1-8(17)16-10-2-3-13(18)11(7-10)12-6-9(14(19)20)4-5-15-12/h2-7,18H,1H3,(H,16,17)(H,19,20)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
E0A
E0A
Name:N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide
Formula:C17 H20 N2 O3 S
SMILES:CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)(=O)=O
InChi:InChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3
Definition date:2015-08-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide
E0B
E0B
Name:N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Formula:C21 H25 N3 O4 S
SMILES:C1C(CCN(C1)C(=O)C)CNS(=O)(c3ccc2N(C(c4c2c3ccc4)=O)CC)=O
InChi:InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
Definition date:2015-08-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
E0C
E0C
Name:5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide
Formula:C20 H17 Br N2 O4 S
SMILES:CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4cc(Br)ccc4OC
InChi:InChI=1S/C20H17BrN2O4S/c1-3-23-16-9-8-15(13-5-4-6-14(19(13)16)20(23)24)22-28(25,26)18-11-12(21)7-10-17(18)27-2/h4-11,22H,3H2,1-2H3
Definition date:2015-09-29
Last modified:2016-01-08
Release date:2016-01-13
Identifier:5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide
VAO
VAO
Name:2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C13 H8 N2 O3
SMILES:OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N
InChi:InChI=1S/C13H8N2O3/c14-7-8-1-2-12(16)10(5-8)11-6-9(13(17)18)3-4-15-11/h1-6,16H,(H,17,18)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
5R8
5R8
Name:[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
Formula:C14 H23 N3
SMILES:CN1CCCN(CC1)Cc2ccc(CN)cc2
InChi:InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
Definition date:2015-11-16
Last modified:2015-12-31
Release date:2016-01-05
Identifier:[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine

235183

数据于2025-04-23公开中

PDB statisticsPDBj update infoContact PDBjnumon