BioLiP

PDB

BioLiP

PDB CCD ID:

F62

Number of entries in BioLiP:

Chemical formula:

C29 H31 N7 O3

InChI:

InChI=1S/C29H31N7O3/c1-5-26(37)31-20-7-6-8-22(16-20)36-27(38)15-19(2)23-18-30-29(33-28(23)36)32-24-10-9-21(17-25(24)39-4)35-13-11-34(3)12-14-35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,37)(H,30,32,33)

InChIKey:

VJQPNQROUWVJQN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CC(=O)N(c2c1cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)c5cccc(c5)NC(=O)C=C
CACTVS 3.385	COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5

Name:

N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

ChEMBL:

CHEMBL3633143

ZINC:

ZINC000205907067

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).