BioLiP

PDB

BioLiP

PDB CCD ID:

M4J

Number of entries in BioLiP:

Chemical formula:

C26 H19 F3 N4 O

InChI:

InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)

InChIKey:

YULUCECVQOCQFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F
ACDLabs 12.01	c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O)CN)C(F)(F)F

Name:

N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide

ChEMBL:

CHEMBL1650595

ZINC:

ZINC000003960083

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).