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Summary Geometry Related PDB entries

A1BHR

Summary

Name:	2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
Formula:	C29 H29 N5 O2 S
Formal charge:	0
Formula weight:	511.638 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
OpenEye OEToolkits	3.1.0.0	2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-~{N}-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxidanylidene-1~{H}-isoindole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1nc(NC(=O)c2cccc3CN(c4ccc5ccccc5c4N4CCCNCC4)C(=O)c32)sc1C
InChI	InChI	1.06	InChI=1S/C29H29N5O2S/c1-18-19(2)37-29(31-18)32-27(35)23-10-5-8-21-17-34(28(36)25(21)23)24-12-11-20-7-3-4-9-22(20)26(24)33-15-6-13-30-14-16-33/h3-5,7-12,30H,6,13-17H2,1-2H3,(H,31,32,35)
InChIKey	InChI	1.06	GXYJKXIGRWIEKQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(NC(=O)c2cccc3CN(C(=O)c23)c4ccc5ccccc5c4N6CCCNCC6)nc1C
SMILES	CACTVS	3.385	Cc1sc(NC(=O)c2cccc3CN(C(=O)c23)c4ccc5ccccc5c4N6CCCNCC6)nc1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(sc(n1)NC(=O)c2cccc3c2C(=O)N(C3)c4ccc5ccccc5c4N6CCCNCC6)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(sc(n1)NC(=O)c2cccc3c2C(=O)N(C3)c4ccc5ccccc5c4N6CCCNCC6)C

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PDB entries from 2026-02-04

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