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Summary Geometry Related PDB entries

9MS

Summary

Name:	(2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
Formula:	C29 H35 Cl F N3 O2
Formal charge:	0
Formula weight:	512.059 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
OpenEye OEToolkits	2.0.6	(2~{S})-2-[2-[(4-chloranyl-2-methyl-phenoxy)methyl]-6-fluoranyl-benzimidazol-1-yl]-~{N},2-dicyclohexyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc(c4)F)COc5ccc(cc5C)Cl
InChI	InChI	1.03	InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
InChIKey	InChI	1.03	MAXDJYGVHNACQO-NDEPHWFRSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
SMILES	CACTVS	3.385	Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1OCc2nc3ccc(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1OCc2nc3ccc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)Cl

218853

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