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Summary Geometry Related PDB entries

29I

Summary

Name:	(phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
Formula:	C33 H31 Br N4 O6
Formal charge:	0
Formula weight:	659.526 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(phenylmethyl) ~{N}-[(2~{R})-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C33H31BrN4O6/c1-35-32(40)23-10-13-26-25(15-23)37-31(22-9-12-24(34)28(39)16-22)38(26)27(21-11-14-29(42-2)30(17-21)43-3)18-36-33(41)44-19-20-7-5-4-6-8-20/h4-17,27,39H,18-19H2,1-3H3,(H,35,40)(H,36,41)/t27-/m0/s1
InChIKey	InChI	1.03	JSBGVKZBZYECPF-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc2n([C@@H](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
SMILES	CACTVS	3.385	CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc2c(c1)nc(n2[C@@H](CNC(=O)OCc3ccccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc2c(c1)nc(n2C(CNC(=O)OCc3ccccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br

223790

数据于2024-08-14公开中

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