English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

VV3

Summary

Name:	(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
Formula:	C30 H31 F N4 O4
Formal charge:	0
Formula weight:	530.59 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
OpenEye OEToolkits	2.0.7	7-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoranyl-2-methyl-phenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)C1=N
InChI	InChI	1.06	InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/b32-30+
InChIKey	InChI	1.06	KLFBZLMEAVVEOS-NHQGMKOOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CN2CCOc3c(cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
SMILES	CACTVS	3.385	COc1cc(CN2CCOc3c(cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)C(=O)N(CCO3)Cc4cc(cc(c4)OC)OC)c5ccc(cc5C)F)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cc(cc3c2OCCN(C3=O)Cc4cc(cc(c4)OC)OC)CN5C=CN(C5=N)C)F

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon