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Summary Geometry Related PDB entries

A1D6S

Summary

Name:	8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile
Formula:	C20 H27 N7 O3 S
Formal charge:	0
Formula weight:	445.538 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H27N7O3S/c1-25-7-5-17(6-8-25)27-18-15(11-14(12-21)19(27)28)13-22-20(24-18)23-16-3-9-26(10-4-16)31(2,29)30/h11,13,16-17H,3-10H2,1-2H3,(H,22,23,24)
InChIKey	InChI	1.06	XHOIOLGPJDOFQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N
SMILES	CACTVS	3.385	CN1CCC(CC1)N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C#N

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PDB entries from 2026-06-17

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