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Summary Geometry Related PDB entries

A1H6L

Summary

Name:	8-(azaindolyl)-benzoazepinone
Synonyms:	3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one
Formula:	C23 H19 N3 O
Formal charge:	0
Formula weight:	353.416 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19N3O/c27-22-15-18-14-17(20-8-11-24-23-21(20)9-12-25-23)7-6-16(18)10-13-26(22)19-4-2-1-3-5-19/h1-9,11-12,14H,10,13,15H2,(H,24,25)
InChIKey	InChI	1.06	ZOBOJXLVNHCFCC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc5[nH]ccc45
SMILES	CACTVS	3.385	O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc5[nH]ccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc[nH]5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc[nH]5

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