BioLiP

PDB

BioLiP

PDB CCD ID:

A1JLZ

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl F3 N2 O2

InChI:

InChI=1S/C23H18ClF3N2O2/c1-14-10-15(19-13-29(8-9-30)20-6-7-28-22(24)21(19)20)12-18(11-14)31-17-4-2-16(3-5-17)23(25,26)27/h2-7,10-13,30H,8-9H2,1H3

InChIKey:

ZSCUPUNDYXWNOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)Oc2ccc(cc2)C(F)(F)F)c3cn(c4c3c(ncc4)Cl)CCO
CACTVS 3.385	Cc1cc(Oc2ccc(cc2)C(F)(F)F)cc(c1)c3cn(CCO)c4ccnc(Cl)c34

Name:

2-[4-chloranyl-3-[3-methyl-5-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolo[3,2-c]pyridin-1-yl]ethanol

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).