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
SummaryGeometryRelated PDB entries

A1A4W

Summary
Name:(2E)-1-[(2E)-4-{(2E)-5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-3-methyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}-2,3-dimethylbut-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-7-[(3-methoxyphenyl)methoxy]-3-methyl-2,3-dihydro-1H-1,3-benzimidazole-5-carboxamide
Formula:C46 H52 N12 O6
Formal charge:0
Formula weight:868.982 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2E)-1-[(2E)-4-{(2E)-5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-3-methyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}-2,3-dimethylbut-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-7-[(3-methoxyphenyl)methoxy]-3-methyl-2,3-dihydro-1H-1,3-benzimidazole-5-carboxamide
OpenEye OEToolkits2.0.7(2~{E})-1-[(~{E})-4-[(2~{E})-5-aminocarbonyl-2-(2-ethyl-5-methyl-pyrazol-3-yl)carbonylimino-3-methyl-benzimidazol-1-yl]-2,3-dimethyl-but-2-enyl]-2-(2-ethyl-5-methyl-pyrazol-3-yl)carbonylimino-7-[(3-methoxyphenyl)methoxy]-3-methyl-benzimidazole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1cc(C(=O)\N=C2/N(C)c3cc(cc(OCc4cccc(OC)c4)c3N2CC(\C)=C(/C)CN2c3ccc(cc3N(C)/C2=N\C(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(CC)n1
InChIInChI1.06InChI=1S/C46H52N12O6/c1-10-57-37(17-28(5)51-57)43(61)49-45-53(7)35-20-31(41(47)59)15-16-34(35)55(45)23-26(3)27(4)24-56-40-36(54(8)46(56)50-44(62)38-18-29(6)52-58(38)11-2)21-32(42(48)60)22-39(40)64-25-30-13-12-14-33(19-30)63-9/h12-22H,10-11,23-25H2,1-9H3,(H2,47,59)(H2,48,60)/b27-26+,49-45+,50-46+
InChIKeyInChI1.06DPZRWCJECJWXRN-NGWKBSCYSA-N
SMILES_CANONICALCACTVS3.385CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc3N2CC(/C)=C(\C)CN4C(=NC(=O)c5cc(C)nn5CC)N(C)c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)=O
SMILESCACTVS3.385CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc3N2CC(C)=C(C)CN4C(=NC(=O)c5cc(C)nn5CC)N(C)c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCn1c(cc(n1)C)C(=O)/N=C/2\N(c3cc(ccc3N2C/C(=C(\C)/CN\4c5c(cc(cc5OCc6cccc(c6)OC)C(=O)N)N(/C4=N\C(=O)c7cc(nn7CC)C)C)/C)C(=O)N)C
SMILESOpenEye OEToolkits2.0.7CCn1c(cc(n1)C)C(=O)N=C2N(c3cc(ccc3N2CC(=C(C)CN4c5c(cc(cc5OCc6cccc(c6)OC)C(=O)N)N(C4=NC(=O)c7cc(nn7CC)C)C)C)C(=O)N)C

251422

PDB entries from 2026-04-01

PDB statisticsPDBj update infoContact PDBjnumon