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Summary Geometry Related PDB entries

9KY

Summary

Name:	(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide
Formula:	C28 H35 N3 O2
Formal charge:	0
Formula weight:	445.596 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide
OpenEye OEToolkits	2.0.6	(2~{S})-~{N},2-dicyclohexyl-2-[2-[4-(hydroxymethyl)phenyl]benzimidazol-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c5c(n(C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)CO)cccc5
InChI	InChI	1.03	InChI=1S/C28H35N3O2/c32-19-20-15-17-22(18-16-20)27-30-24-13-7-8-14-25(24)31(27)26(21-9-3-1-4-10-21)28(33)29-23-11-5-2-6-12-23/h7-8,13-18,21,23,26,32H,1-6,9-12,19H2,(H,29,33)/t26-/m0/s1
InChIKey	InChI	1.03	VNQAIQZVCULCDE-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
SMILES	CACTVS	3.385	OCc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO

218853

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