BioLiP

PDB

BioLiP

PDB CCD ID:

K7F

Number of entries in BioLiP:

Chemical formula:

C31 H31 N7 O2

InChI:

InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)

InChIKey:

VMVRZYRSNHFXGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N
ACDLabs 12.01	NC(=O)c1ccc(cc1)CN2CCC(CC2)Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5

Name:

4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide

ChEMBL:

CHEMBL4873054

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).