Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
5D4
5D4
Name:N-(6-ACETAMIDOHEXYL)ACETAMIDE
Formula:C10 H20 N2 O2
SMILES:CC(=O)NCCCCCCNC(C)=O
InChi:InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)
Definition date:2015-07-03
Last modified:2016-03-11
Release date:2016-03-16
Identifier:N-(6-acetamidohexyl)ethanamide
51O
51O
Name:Au(caffein-2-ylidene)2
Formula:C18 H24 Au N8 O4
SMILES:O=C1N(c2c(C(N1C)=O)n(C)c([n+]2C)[Au+]c3n(c4c([n+]3C)N(C)C(=O)N(C)C4=O)C)C
InChi:InChI=1S/2C9H12N4O2.Au/c2*1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3
Definition date:2015-07-10
Last modified:2016-03-11
Release date:2016-03-16
Identifier:bis(1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)gold(1+)
60A
60A
Name:2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol
Formula:C6 H14 O4
SMILES:C[CH](COCCO)OCO
InChi:InChI=1S/C6H14O4/c1-6(10-5-8)4-9-3-2-7/h6-8H,2-5H2,1H3/t6-/m1/s1
Definition date:2016-01-07
Last modified:2016-03-11
Release date:2016-03-16
Identifier:2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol
60S
60S
Name:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Formula:C18 H19 F N8 O S
SMILES:C32(C(CN(c1nc(NC)c(F)c(n1)C)C2)C(=O)N(C(=N)N3)C)c4sc(cc4)C#N
InChi:InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
60T
60T
Name:(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:C19 H19 F3 N6 O2
SMILES:c4(nc(N1CC2(C(C1)C(=O)N(C(=N)N2)C)c3c(F)cccc3F)nc(c4F)OC)C
InChi:InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
60U
60U
Name:5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
Formula:C19 H20 F N7 O2 S
SMILES:c1(sc(C#N)cc1)C23CN(CC2C(N(C)C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C
InChi:InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
60V
60V
Name:5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
Formula:C18 H18 F N7 O2 S
SMILES:N1/C(N(C(=O)C2CN(CC12c3sc(cc3)C#N)c4nc(C)c(c(n4)OC)F)C)=N
InChi:InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
60W
60W
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:C23 H20 F N7 O2 S
SMILES:c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(C(=N)N4)C)sc5
InChi:InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
60X
60X
Name:(2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:C19 H19 F3 N6 O2
SMILES:Cc4nc(N3CC2C(=O)N(C(=N)NC2(c1c(cc(cc1)F)F)C3)C)nc(c4F)OC
InChi:InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
60Y
60Y
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:C22 H18 F N7 O S
SMILES:c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)C(=N)N4)sc5
InChi:InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
66M
66M
Name:(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
Formula:C20 H27 N7 O9
SMILES:n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(O)=O)C(C3O)O
InChi:InChI=1S/C20H27N7O9/c21-16-12-17(24-7-23-16)27(8-25-12)19-14(32)13(31)15(36-19)18(33)22-5-3-1-2-4-10(28)26-9(20(34)35)6-11(29)30/h7-9,13-15,19,31-32H,1-6H2,(H,22,33)(H,26,28)(H,29,30)(H,34,35)(H2,21,23,24)/t9-,13+,14-,15+,19-/m1/s1
Definition date:2016-02-04
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
66N
66N
Name:L-alaninamide
Formula:C3 H8 N2 O
SMILES:O=C(C(N)C)N
InChi:InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1
Definition date:2016-02-04
Last modified:2016-03-11
Release date:2016-03-16
Identifier:L-alaninamide
67H
67H
Name:7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:C18 H19 F N4 O2 S
SMILES:C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
InChi:InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)
Definition date:2016-02-11
Last modified:2016-03-11
Release date:2016-03-16
Identifier:7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
67J
67J
Name:N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:C18 H15 F4 N3 O2 S
SMILES:C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F)F)NCC
InChi:InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)
Definition date:2016-02-11
Last modified:2016-03-11
Release date:2016-03-16
Identifier:N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
954
954
Name:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Formula:C18 H18 F N7 O S2
SMILES:Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N
InChi:InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
EFW
EFW
Name:6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide
Formula:C11 H15 N3 O2
SMILES:O=C(c2cnc(NC1CC(O)CC1)cc2)N
InChi:InChI=1S/C11H15N3O2/c12-11(16)7-1-4-10(13-6-7)14-8-2-3-9(15)5-8/h1,4,6,8-9,15H,2-3,5H2,(H2,12,16)(H,13,14)/t8-,9-/m1/s1
Definition date:2012-04-10
Last modified:2016-03-11
Release date:2016-03-16
Identifier:6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide
EFY
EFY
Name:N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
Formula:C25 H29 N3 O3
SMILES:O=C(c1cccc(c1)C(C)(C)C)NCC4(NC(=O)c2cccc3nocc23)CCCC4
InChi:InChI=1S/C25H29N3O3/c1-24(2,3)18-9-6-8-17(14-18)22(29)26-16-25(12-4-5-13-25)27-23(30)19-10-7-11-21-20(19)15-31-28-21/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,29)(H,27,30)
Definition date:2012-04-10
Last modified:2016-03-11
Release date:2016-03-16
Identifier:N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
F60
F60
Name:1H-indol-6-ol
Formula:C8 H7 N O
SMILES:Oc1ccc2c(c1)ncc2
InChi:InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H
Definition date:2015-10-15
Last modified:2016-03-11
Release date:2016-03-16
Identifier:1H-indol-6-ol
5KX
5KX
Name:2-chloro-1H-imidazole
Formula:C3 H3 Cl N2
SMILES:Clc1nccn1
InChi:InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
Definition date:2015-10-15
Last modified:2016-03-11
Release date:2016-03-16
Identifier:2-chloro-1H-imidazole
5S5
5S5
Name:~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
Formula:C23 H27 N3 O3
SMILES:COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
InChi:InChI=1S/C23H27N3O3/c1-15-11-22(28-4)16(2)10-19(15)13-24-14-21(18-8-6-5-7-9-18)25-23(27)20-12-17(3)29-26-20/h5-12,21,24H,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1
Definition date:2015-11-19
Last modified:2016-03-11
Release date:2016-03-16
Identifier:~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
5S6
5S6
Name:~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
Formula:C26 H29 N3 O4
SMILES:COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C
InChi:InChI=1S/C26H29N3O4/c1-17-13-25(32-4)18(2)12-22(17)15-27-16-24(28-26(31)23-14-19(3)33-29-23)21-9-7-20(8-10-21)6-5-11-30/h7-10,12-14,24,27,30H,11,15-16H2,1-4H3,(H,28,31)/t24-/m1/s1
Definition date:2015-11-19
Last modified:2016-03-11
Release date:2016-03-16
Identifier:~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
4EF
4EF
Name:3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
Formula:C17 H19 Cl N6 O3 S
SMILES:c43c(Nc2c(N1CCOCC1)ccc(c2)S(=O)(=O)NC)ncnc3ncc4Cl
InChi:InChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
Definition date:2015-03-06
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
4F9
4F9
Name:4-(1H-imidazol-5-yl)pyridine
Formula:C8 H7 N3
SMILES:c1c(ccnc1)c2cncn2
InChi:InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-5-10-6-11-8/h1-6H,(H,10,11)
Definition date:2015-03-16
Last modified:2016-03-11
Release date:2016-03-16
Identifier:4-(1H-imidazol-5-yl)pyridine
4FD
4FD
Name:6-(benzylamino)pyridine-3-carboxamide
Formula:C13 H13 N3 O
SMILES:NC(c1cnc(cc1)NCc2ccccc2)=O
InChi:InChI=1S/C13H13N3O/c14-13(17)11-6-7-12(16-9-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,17)(H,15,16)
Definition date:2015-03-16
Last modified:2016-03-11
Release date:2016-03-16
Identifier:6-(benzylamino)pyridine-3-carboxamide
4FG
4FG
Name:6-aminopyridine-3-carboxamide
Formula:C6 H7 N3 O
SMILES:c1c(cnc(c1)N)C(=O)N
InChi:InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
Definition date:2015-03-16
Last modified:2016-03-11
Release date:2016-03-16
Identifier:6-aminopyridine-3-carboxamide

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon