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Summary Geometry Related PDB entries

0H3

Summary

Name:	7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
Formula:	C23 H31 N5 O4
Formal charge:	0
Formula weight:	441.523 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
OpenEye OEToolkits	1.7.6	7-(6-methoxypyridin-3-yl)-4-(2-propan-2-yloxyethylamino)-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N=C(c1cnc(cc1N2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C
InChI	InChI	1.03	InChI=1S/C23H31N5O4/c1-5-10-31-12-9-28-20-13-19(17-6-7-21(30-4)26-14-17)25-15-18(20)22(27-23(28)29)24-8-11-32-16(2)3/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,27,29)
InChIKey	InChI	1.03	WVANLBXFBJNOKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3
SMILES	CACTVS	3.370	CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCOCCN1c2cc(ncc2C(=NC1=O)NCCOC(C)C)c3ccc(nc3)OC
SMILES	OpenEye OEToolkits	1.7.6	CCCOCCN1c2cc(ncc2C(=NC1=O)NCCOC(C)C)c3ccc(nc3)OC

225158

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