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Summary Geometry Related PDB entries

A1EJF

Summary

Name:	7-chloranyl-2-[3-[(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)carbonyl]phenyl]-3H-isoindol-1-one
Formula:	C29 H29 Cl N4 O2
Formal charge:	0
Formula weight:	501.019 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-chloranyl-2-[3-[(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)carbonyl]phenyl]-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
InChIKey	InChI	1.06	ARYQHSWJGHCGJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc2CN(c3cccc(c3)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4)C(=O)c12
SMILES	CACTVS	3.385	Clc1cccc2CN(c3cccc(c3)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4)C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)N2Cc3cccc(c3C2=O)Cl)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)N2Cc3cccc(c3C2=O)Cl)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4

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