BioLiP

PDB

BioLiP

PDB CCD ID:

L0Q

Number of entries in BioLiP:

Chemical formula:

C29 H34 N6 O2

InChI:

InChI=1S/C29H34N6O2/c1-5-24(36)32-22-8-6-7-21(17-22)25-26-28(30-18-31-29(26)37-19(2)3)33-27(25)20-9-11-23(12-10-20)35-15-13-34(4)14-16-35/h6-12,17-19H,5,13-16H2,1-4H3,(H,32,36)(H,30,31,33)

InChIKey:

WLQUQTHWWMACGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OC(C)C

Name:

~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

ChEMBL:

CHEMBL5220645

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).