BioLiP

PDB

BioLiP

PDB CCD ID:

QP7

Number of entries in BioLiP:

Chemical formula:

C25 H21 F N4 O

InChI:

InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)

InChIKey:

HLKIWJNLTMGQET-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
CACTVS 3.385	OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5ccc(cc5)F

Name:

3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol

ChEMBL:

CHEMBL4101719

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).