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Summary Geometry Related PDB entries

A1I1C

Summary

Name:	[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
Formula:	C29 H30 N6 O2
Formal charge:	0
Formula weight:	494.588 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H30N6O2/c36-28(34-15-29(16-34)12-21(13-29)35-17-31-26(33-35)19-5-6-19)20-7-8-24-25(11-20)37-27(32-24)23-14-30-10-9-22(23)18-3-1-2-4-18/h7-11,14,17-19,21H,1-6,12-13,15-16H2
InChIKey	InChI	1.06	NRSBFRBTSIBXDY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8
SMILES	CACTVS	3.385	O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8

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