Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
09F
09F
Name:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C19 H21 N3 O3
SMILES:N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
InChi:InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09G
09G
Name:3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C20 H16 Br N3 O3
SMILES:N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChi:InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
0LN
0LN
Name:13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
Formula:C32 H38 N4 O5 S
SMILES:O=C2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O)N(C)CCCCN2C)ccc3c4C5CCCCC5)C6
InChi:InChI=1S/C32H38N4O5S/c1-34-15-7-8-16-35(2)42(39,40)33-31(37)22-11-13-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)12-14-26(23)30(36)29(27)21-9-5-4-6-10-21/h11-14,17-19,21H,4-10,15-16,20H2,1-3H3,(H,33,37)
Definition date:2012-02-20
Last modified:2012-04-13
Identifier:13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
0NS
0NS
Name:2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
Formula:C16 H17 N3 O4 S
SMILES:O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2)C
InChi:InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
Definition date:2012-03-26
Last modified:2012-04-13
Identifier:2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
0OS
0OS
Name:{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
Formula:C31 H33 Cl2 N O9 S
SMILES:O=S(=O)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
InChi:InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1
Definition date:2012-04-04
Last modified:2012-04-13
Identifier:{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
OYP
OYP
Name:3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
Formula:C23 H34 O3
SMILES:O=C(O)CCc1ccc(cc1)COCC#CCCCCCCCCCC
InChi:InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h13-16H,2-10,17-20H2,1H3,(H,24,25)
Definition date:2011-04-08
Last modified:2012-04-13
Identifier:3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
33B
33B
Name:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:C16 H14 Cl2 N4 O8 S2
SMILES:ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
InChi:InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
Definition date:2012-02-27
Last modified:2012-04-13
Identifier:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
GDO
GDO
Name:3'-deoxy-guanosine 5'-monophosphate
Formula:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3
InChi:InChI=1S/C10H14N5O7P/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(22-9)2-21-23(18,19)20/h3-5,9,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1
Definition date:2012-04-11
Last modified:2012-04-13
Identifier:3'-deoxy-5'-guanylic acid
P0D
P0D
Name:(2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid
Formula:C12 H19 N O7 P2
SMILES:O=C(O)C(CP(=O)(OP(=O)(O)O)C(N)C)Cc1ccccc1
InChi:InChI=1S/C12H19NO7P2/c1-9(13)21(16,20-22(17,18)19)8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H2,17,18,19)/t9-,11-,21+/m1/s1
Definition date:2012-01-12
Last modified:2012-04-06
Identifier:(2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid
02H
02H
Name:(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
Formula:C23 H27 N3 O
SMILES:OC(CC(N)Cc1ccccc1)C(N)Cc3ccc(c2cccnc2)cc3
InChi:InChI=1S/C23H27N3O/c24-21(13-17-5-2-1-3-6-17)15-23(27)22(25)14-18-8-10-19(11-9-18)20-7-4-12-26-16-20/h1-12,16,21-23,27H,13-15,24-25H2/t21-,22-,23-/m0/s1
Definition date:2011-06-03
Last modified:2012-04-06
Identifier:(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
Q17
Q17
Name:2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
Formula:C17 H18 N4 O
SMILES:n2c1c(cccc1)c(nc2c3ccccc3O)NCCCN
InChi:InChI=1S/C17H18N4O/c18-10-5-11-19-16-12-6-1-3-8-14(12)20-17(21-16)13-7-2-4-9-15(13)22/h1-4,6-9,22H,5,10-11,18H2,(H,19,20,21)
Definition date:2011-09-22
Last modified:2012-04-06
Identifier:2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
S25
S25
Name:N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
Formula:C20 H23 N7 O2 S
SMILES:O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4
InChi:InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
Definition date:2011-10-03
Last modified:2012-04-06
Identifier:N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
07S
07S
Name:1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
Formula:C23 H27 N7 O2 S
SMILES:O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
InChi:InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
Definition date:2011-10-03
Last modified:2012-04-06
Identifier:1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
UZR
UZR
Name:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monophosphate
Formula:C9 H13 N5 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(N=[N+]=[N@H])C2O
InChi:InChI=1S/C9H12N5O8P/c10-13-12-6-7(16)4(3-21-23(18,19)20)22-8(6)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,10,16H,3H2,(H2-,11,15,17,18,19,20)/p+1/t4-,6-,7-,8-/m1/s1
Definition date:2011-06-08
Last modified:2012-04-06
Identifier:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yluridine 5'-(dihydrogen phosphate)
O58
O58
Name:{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
Formula:C27 H25 Cl N6 O4
SMILES:O=C(O)Cc1ccc(cc1)NC(=O)C(NC(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4
InChi:InChI=1S/C27H25ClN6O4/c28-21-9-12-24(34-17-29-32-33-34)20(16-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)27(38)30-22-10-6-19(7-11-22)15-26(36)37/h1-7,9-12,16-17,23H,8,13-15H2,(H,30,38)(H,31,35)(H,36,37)/t23-/m0/s1
Definition date:2011-07-08
Last modified:2012-04-06
Identifier:{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
O61
O61
Name:N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
Formula:C27 H24 Cl N7 O3 S
SMILES:Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5
InChi:InChI=1S/C27H24ClN7O3S/c28-20-7-9-23(35-16-30-33-34-35)18(13-20)10-11-29-27(38)22(12-17-4-2-1-3-5-17)32-26(37)19-6-8-21-24(14-19)39-15-25(36)31-21/h1-9,13-14,16,22H,10-12,15H2,(H,29,38)(H,31,36)(H,32,37)/t22-/m0/s1
Definition date:2011-07-25
Last modified:2012-04-06
Identifier:N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
0JA
0JA
Name:2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
Formula:C27 H19 Cl F N5 O3 S
SMILES:N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6
InChi:InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
Definition date:2012-01-20
Last modified:2012-04-06
Identifier:2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
N3F
N3F
Name:{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
Formula:C19 H16 N2 O
SMILES:O=C(c1ccccc1)c2ccc(cc2)Nc3ccccc3N
InChi:InChI=1S/C19H16N2O/c20-17-8-4-5-9-18(17)21-16-12-10-15(11-13-16)19(22)14-6-2-1-3-7-14/h1-13,21H,20H2
Definition date:2011-03-10
Last modified:2012-04-06
Identifier:{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
6LI
6LI
Name:7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)
Formula:C18 H22 Cl N5 O9 P
SMILES:Clc4ccc(OCC[n+]2c1c(N=C(N)NC1=O)n(c2)C3OC(C(O)C3O)COP(=O)(O)O)cc4
InChi:InChI=1S/C18H21ClN5O9P/c19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-4,8,11,13-14,17,25-26H,5-7H2,(H4-,20,21,22,27,28,29,30)/p+1/t11-,13-,14-,17-/m1/s1
Definition date:2012-02-22
Last modified:2012-04-06
Identifier:7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)
BXR
BXR
Name:2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
Formula:C9 H10 Cl N5
SMILES:Clc1cc(c(cc1)n2nnnc2)CCN
InChi:InChI=1S/C9H10ClN5/c10-8-1-2-9(7(5-8)3-4-11)15-6-12-13-14-15/h1-2,5-6H,3-4,11H2
Definition date:2011-07-25
Last modified:2012-04-06
Identifier:2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
BXW
BXW
Name:3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
Formula:C9 H7 N O3 S
SMILES:O=C(O)c2ccc1c(SCC(=O)N1)c2
InChi:InChI=1S/C9H7NO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
Definition date:2011-07-25
Last modified:2012-04-06
Identifier:3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
E59
E59
Name:4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
Formula:C13 H13 N3 O4 S2
SMILES:O=C2C=C(N=C(SCC(=O)c1ccc(cc1)S(=O)(=O)N)N2)C
InChi:InChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
Definition date:2011-06-08
Last modified:2012-04-06
Identifier:4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
E90
E90
Name:4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
Formula:C12 H11 N3 O3 S2
SMILES:O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2
InChi:InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
Definition date:2011-06-10
Last modified:2012-04-06
Identifier:4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
HLI
HLI
Name:(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
Formula:C20 H19 Cl N5 O5 P
SMILES:O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2n3CCOc4ccc(Cl)cc4)NC
InChi:InChI=1S/C20H19ClN5O5P/c1-22-20-24-17-16(19(27)25-20)26(10-11-31-14-6-4-13(21)5-7-14)18(23-17)12-2-8-15(9-3-12)32(28,29)30/h2-9H,10-11H2,1H3,(H2,28,29,30)(H2,22,24,25,27)
Definition date:2012-02-24
Last modified:2012-04-06
Identifier:(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
AT7
AT7
Name:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate
Formula:C10 H14 N8 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(N=[N+]=[N@H])C3O
InChi:InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(24-10)1-23-25(20,21)22/h2-5,7,10,12,19H,1H2,(H3-,11,13,14,20,21,22)/p+1/t4-,5-,7-,10-/m1/s1
Definition date:2011-06-10
Last modified:2012-04-06
Identifier:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yladenosine 5'-(dihydrogen phosphate)

223532

数据于2024-08-07公开中

PDB statisticsPDBj update infoContact PDBjnumon