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Summary Geometry Related PDB entries

A1BF5

Summary

Name:	(12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one
Formula:	C22 H22 Br N3 O
Formal charge:	0
Formula weight:	424.334 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one
OpenEye OEToolkits	3.1.0.0	4-bromanyl-7,7-dimethyl-9-piperidin-4-yl-indolo[1,2-a]quinazolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1(C)C2=NC(=O)c3c(Br)cccc3N2c2ccc(cc21)C1CCNCC1
InChI	InChI	1.06	InChI=1S/C22H22BrN3O/c1-22(2)15-12-14(13-8-10-24-11-9-13)6-7-17(15)26-18-5-3-4-16(23)19(18)20(27)25-21(22)26/h3-7,12-13,24H,8-11H2,1-2H3
InChIKey	InChI	1.06	DOBLWANSZZGRMU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)c2cc(ccc2N3c4cccc(Br)c4C(=O)N=C13)C5CCNCC5
SMILES	CACTVS	3.385	CC1(C)c2cc(ccc2N3c4cccc(Br)c4C(=O)N=C13)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CCNCC5)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CCNCC5)C

247536

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