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Summary Geometry Related PDB entries

I6O

Summary

Name:	1-(cyclohexylmethyl)-4-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
Formula:	C20 H27 N3
Formal charge:	0
Formula weight:	309.448 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(cyclohexylmethyl)-4-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
OpenEye OEToolkits	2.0.7	1-(cyclohexylmethyl)-4-phenyl-2-[(2~{S})-pyrrolidin-2-yl]imidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(Cn2cc(nc2C2CCCN2)c2ccccc2)CCC1
InChI	InChI	1.06	InChI=1S/C20H27N3/c1-3-8-16(9-4-1)14-23-15-19(17-10-5-2-6-11-17)22-20(23)18-12-7-13-21-18/h2,5-6,10-11,15-16,18,21H,1,3-4,7-9,12-14H2/t18-/m0/s1
InChIKey	InChI	1.06	YMIBXGQFWHXYCG-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCC(CC1)Cn2cc(nc2[C@@H]3CCCN3)c4ccccc4
SMILES	CACTVS	3.385	C1CCC(CC1)Cn2cc(nc2[CH]3CCCN3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cn(c(n2)[C@@H]3CCCN3)CC4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cn(c(n2)C3CCCN3)CC4CCCCC4

222415

PDB entries from 2024-07-10

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