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Summary Geometry Related PDB entries

9TC

Summary

Name:	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
Formula:	C18 H22 N6 O2
Formal charge:	0
Formula weight:	354.406 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
OpenEye OEToolkits	2.0.7	8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
InChI	InChI	1.03	InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
InChIKey	InChI	1.03	VGRLXWFIXGZRMS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3
SMILES	CACTVS	3.385	O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4

222415

PDB entries from 2024-07-10

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