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Summary Geometry Related PDB entries

A1BY1

Summary

Name:	3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile
Formula:	C21 H14 Br N3 O2
Formal charge:	0
Formula weight:	420.259 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile
OpenEye OEToolkits	3.1.0.0	3-(6-bromanyl-3-isoquinolin-4-yl-2-oxidanyl-4-oxidanylidene-quinolin-1-yl)propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc2c(c1)C(=O)C(=C(O)N2CCC#N)c1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C21H14BrN3O2/c22-14-6-7-18-16(10-14)20(26)19(21(27)25(18)9-3-8-23)17-12-24-11-13-4-1-2-5-15(13)17/h1-2,4-7,10-12,27H,3,9H2
InChIKey	InChI	1.06	XFSOOCWYYCILLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(Br)ccc2N1CCC#N)c3cncc4ccccc34
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(Br)ccc2N1CCC#N)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(N(c4ccc(cc4C3=O)Br)CCC#N)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(N(c4ccc(cc4C3=O)Br)CCC#N)O

251422

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