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Summary Geometry Related PDB entries

A1CYL

Summary

Name:	N-(3-{[(6P)-2-(methanesulfonyl)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide
Formula:	C18 H18 N6 O3 S
Formal charge:	0
Formula weight:	398.439 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(3-{[(6P)-2-(methanesulfonyl)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[[6-(1-methylpyrazol-4-yl)-2-methylsulfonyl-pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1nc(nc(Nc2cccc(NC(=O)C=C)c2)c1)S(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C18H18N6O3S/c1-4-17(25)21-14-7-5-6-13(8-14)20-16-9-15(12-10-19-24(2)11-12)22-18(23-16)28(3,26)27/h4-11H,1H2,2-3H3,(H,21,25)(H,20,22,23)
InChIKey	InChI	1.06	OHIRQZURQMXAMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cc(Nc3cccc(NC(=O)C=C)c3)nc(n2)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc(Nc3cccc(NC(=O)C=C)c3)nc(n2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cc(nc(n2)S(=O)(=O)C)Nc3cccc(c3)NC(=O)C=C
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cc(nc(n2)S(=O)(=O)C)Nc3cccc(c3)NC(=O)C=C

250835

PDB entries from 2026-03-18

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