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Summary Geometry Related PDB entries

A1A5U

Summary

Name:	4-[2-(4-methylphenyl)-5-{[(3R)-pyrrolidin-3-yl]methoxy}pyridin-3-yl]benzonitrile
Formula:	C24 H23 N3 O
Formal charge:	0
Formula weight:	369.459 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-[2-(4-methylphenyl)-5-{[(3R)-pyrrolidin-3-yl]methoxy}pyridin-3-yl]benzonitrile
OpenEye OEToolkits	3.1.0.0	4-[2-(4-methylphenyl)-5-[[(3~{R})-pyrrolidin-3-yl]methoxy]pyridin-3-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#Cc1ccc(cc1)c1cc(cnc1c1ccc(C)cc1)OCC1CCNC1
InChI	InChI	1.06	InChI=1S/C24H23N3O/c1-17-2-6-21(7-3-17)24-23(20-8-4-18(13-25)5-9-20)12-22(15-27-24)28-16-19-10-11-26-14-19/h2-9,12,15,19,26H,10-11,14,16H2,1H3/t19-/m1/s1
InChIKey	InChI	1.06	IQVDLEXWAPYWDT-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2ncc(OC[C@@H]3CCNC3)cc2c4ccc(cc4)C#N
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2ncc(OC[CH]3CCNC3)cc2c4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)c2c(cc(cn2)OC[C@@H]3CCNC3)c4ccc(cc4)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNC3)c4ccc(cc4)C#N

248636

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