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Summary Geometry Related PDB entries

A1JKZ

Summary

Name:	2-[[3-(7-bromanyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid
Formula:	C23 H23 Br N4 O3
Formal charge:	0
Formula weight:	483.358 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[3-(7-bromanyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H23BrN4O3/c24-20-4-3-15-6-9-28(10-7-17(15)12-20)23-25-21(31-26-23)14-27-8-5-16-1-2-18(22(29)30)11-19(16)13-27/h1-4,11-12H,5-10,13-14H2,(H,29,30)
InChIKey	InChI	1.06	LMIHZOOKIJYEAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2CCN(Cc3onc(n3)N4CCc5ccc(Br)cc5CC4)Cc2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2CCN(Cc3onc(n3)N4CCc5ccc(Br)cc5CC4)Cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)CN(CC2)Cc3nc(no3)N4CCc5ccc(cc5CC4)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)CN(CC2)Cc3nc(no3)N4CCc5ccc(cc5CC4)Br

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