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Summary Geometry Related PDB entries

A1IZ4

Summary

Name:	[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-[4-(1-cyclobutylcyclopropyl)pyridin-3-yl]-1,3-benzoxazol-6-yl]methanone
Formula:	C30 H27 Cl N6 O3
Formal charge:	0
Formula weight:	555.027 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-(1-cyclobutylcyclopropyl)pyridin-3-yl]-1,3-benzoxazol-6-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H27ClN6O3/c31-25-7-6-23-26(34-25)35-29(40-23)37-14-12-36(13-15-37)28(38)18-4-5-22-24(16-18)39-27(33-22)20-17-32-11-8-21(20)30(9-10-30)19-2-1-3-19/h4-8,11,16-17,19H,1-3,9-10,12-15H2
InChIKey	InChI	1.06	MXJHPFWCVCDTIM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7(CC7)C8CCC8
SMILES	CACTVS	3.385	Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7(CC7)C8CCC8
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7(CC7)C8CCC8
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7(CC7)C8CCC8

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