BioLiP

PDB

BioLiP

PDB CCD ID:

QQM

Number of entries in BioLiP:

Chemical formula:

C27 H28 F N5 O3

InChI:

InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)

InChIKey:

QQVFPBLJZZDHSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)CCCO)c4ccc(cc4)F)OC
ACDLabs 12.01	c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F
CACTVS 3.385	CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(CCCO)nc3c4ccc(F)cc4)c1

Name:

N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

ChEMBL:

CHEMBL4090686

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).