BioLiP

PDB

BioLiP

PDB CCD ID:

A1CYL

Number of entries in BioLiP:

Chemical formula:

C18 H18 N6 O3 S

InChI:

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:

OHIRQZURQMXAMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2cc(Nc3cccc(NC(=O)C=C)c3)nc(n2)[S](C)(=O)=O
ACDLabs 14.52	Cn1cc(cn1)c1nc(nc(Nc2cccc(NC(=O)C=C)c2)c1)S(C)(=O)=O
OpenEye OEToolkits 3.1.0.0	Cn1cc(cn1)c2cc(nc(n2)S(=O)(=O)C)Nc3cccc(c3)NC(=O)C=C

Name:

N-(3-{[(6P)-2-(methanesulfonyl)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).