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Summary Geometry Related PDB entries

A1IZY

Summary

Name:	[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]methanone
Formula:	C28 H25 Cl N6 O3
Formal charge:	0
Formula weight:	528.989 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H25ClN6O3/c29-24-8-7-22-25(32-24)33-28(38-22)35-13-11-34(12-14-35)27(36)18-5-6-21-23(15-18)37-26(31-21)20-16-30-10-9-19(20)17-3-1-2-4-17/h5-10,15-17H,1-4,11-14H2
InChIKey	InChI	1.06	RKCIAPWMPDOONC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7CCCC7
SMILES	CACTVS	3.385	Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7CCCC7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7CCCC7
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7CCCC7

249697

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