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
TTW
TTW
Name:5'-O-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
Formula:C10 H18 N3 O13 P3
SMILES:O=C1C(=CN(C(N1)=O)C2CC(C(O2)COP(OP(NP(=O)(O)O)(O)=O)(O)=O)O)C
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-29(22,23)26-28(20,21)12-27(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,22,23)(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
Definition date:2017-12-19
Last modified:2018-08-31
Release date:2018-09-05
Identifier:5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
VT0
VT0
Name:{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
Formula:C13 H13 N3 O6 P2 S
SMILES:O=P(O)(O)C(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3
InChi:InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
Definition date:2018-01-16
Last modified:2018-08-31
Release date:2018-09-05
Identifier:{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
93C
93C
Name:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
Formula:C20 H17 N5 O2
SMILES:c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)cc3)cn4
InChi:InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)
Definition date:2017-12-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
A9W
A9W
Name:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
Formula:C14 H15 Cl N O
SMILES:Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
InChi:InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
Definition date:2017-08-18
Last modified:2018-08-31
Release date:2018-09-05
Identifier:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
AFK
AFK
Name:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
Formula:C15 H16 Cl N O
SMILES:COc1ccc(C)cc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3
Definition date:2017-08-18
Last modified:2018-08-31
Release date:2018-09-05
Identifier:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
BXS
BXS
Name:(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C12 H10 O6
SMILES:c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2
InChi:InChI=1S/C12H10O6/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6,14H,3-4H2,(H,15,16)/b9-6-
Definition date:2017-09-01
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
C0V
C0V
Name:(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
Formula:C14 H10 O4
SMILES:c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O
InChi:InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-
Definition date:2017-09-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
CQS
CQS
Name:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Formula:C15 H17 N7 O3 S
SMILES:C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
InChi:InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
Definition date:2017-09-29
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CWQ
CWQ
Name:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
Formula:C29 H37 N4 O2
SMILES:C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
InChi:InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
Definition date:2017-12-12
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
8SF
8SF
Name:1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
Formula:C10 H12 N4 S
SMILES:CC(C)Sc1nnnn1c2ccccc2
InChi:InChI=1S/C10H12N4S/c1-8(2)15-10-11-12-13-14(10)9-6-4-3-5-7-9/h3-8H,1-2H3
Definition date:2017-09-09
Last modified:2018-08-31
Release date:2018-09-05
Identifier:1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
8SL
8SL
Name:3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
Formula:C21 H25 N3 O S
SMILES:COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1
InChi:InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3
Definition date:2017-09-09
Last modified:2018-08-31
Release date:2018-09-05
Identifier:3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
8ZR
8ZR
Name:~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
Formula:C10 H14 Cu N4 S
SMILES:[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1
InChi:InChI=1S/C10H14N4S.Cu/c1-8-5-4-6-9(12-8)7-11-13-10(15)14(2)3
Definition date:2017-11-14
Last modified:2018-08-31
Release date:2018-09-05
Identifier:~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
D1Y
D1Y
Name:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 Cl O5
SMILES:c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
InChi:InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
Definition date:2017-10-13
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
D2W
D2W
Name:4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
Formula:C26 H29 N3 O5
SMILES:COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
InChi:InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
Definition date:2017-12-15
Last modified:2018-08-31
Release date:2018-09-05
Identifier:4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
AO8
AO8
Name:[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
Formula:C18 H20 B N3 O4 S
SMILES:OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C18H20BN3O4S/c23-19(24)17-6-2-1-4-15(17)13-21-10-11-22-27(25,26)18-7-3-5-14-12-20-9-8-16(14)18/h1-9,12,21-24H,10-11,13H2
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
AT8
AT8
Name:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Formula:C24 H22 Cl3 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
InChi:InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
AU2
AU2
Name:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
Formula:C22 H20 Cl2 N3
SMILES:Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
InChi:InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
E9S
E9S
Name:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 Br O5
SMILES:c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O
InChi:InChI=1S/C10H7BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,(H,15,16)/b8-4-
Definition date:2017-12-14
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
EEK
EEK
Name:~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
Formula:C9 H8 Cl2 N2 O3
SMILES:ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C9H8Cl2N2O3/c10-6-2-1-5(3-7(6)11)12-8(14)4-9(15)13-16/h1-3,16H,4H2,(H,12,14)(H,13,15)
Definition date:2018-03-15
Last modified:2018-08-31
Release date:2018-09-05
Identifier:~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
EM8
EM8
Name:(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
Formula:C20 H17 F3 N2 O4
SMILES:C[CH](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O
InChi:InChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1
Definition date:2018-03-29
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
ENG
ENG
Name:(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 Br O5
SMILES:c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Br
InChi:InChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
Definition date:2018-01-23
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
EQ2
EQ2
Name:1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
Formula:C14 H10 N2 O3
SMILES:CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O
InChi:InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
Definition date:2018-04-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
EQA
EQA
Name:(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 F O4
SMILES:c1cccc(c1C([C@H]=C(C(O)=O)O)=O)F
InChi:InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5-
Definition date:2018-01-26
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
EWS
EWS
Name:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
Formula:C21 H22 Br Cl N3 O
SMILES:C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
InChi:InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1
Definition date:2018-02-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
F7J
F7J
Name:3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
Formula:C29 H32 N4 O2
SMILES:N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C
InChi:InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
Definition date:2018-03-08
Last modified:2018-08-31
Release date:2018-09-05
Identifier:3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide

238582

PDB entries from 2025-07-09

PDB statisticsPDBj update infoContact PDBjnumon