BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6S

Number of entries in BioLiP:

Chemical formula:

C20 H27 N7 O3 S

InChI:

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:

XHOIOLGPJDOFQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C#N
CACTVS 3.385	CN1CCC(CC1)N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N

Name:

8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile

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).