BioLiP

PDB

BioLiP

PDB CCD ID:

5YO

Number of entries in BioLiP:

Chemical formula:

C19 H23 F N4 O2

InChI:

InChI=1S/C19H23FN4O2/c1-14(15-4-3-5-16(12-15)26-2)22-19(25)24-10-8-23(9-11-24)18-6-7-21-13-17(18)20/h3-7,12-14H,8-11H2,1-2H3,(H,22,25)/t14-/m1/s1

InChIKey:

RLYKEFWBHJQJPK-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)OC)NC(=O)N2CCN(CC2)c3ccncc3F
CACTVS 3.385	COc1cccc(c1)[C@@H](C)NC(=O)N2CCN(CC2)c3ccncc3F
CACTVS 3.385	COc1cccc(c1)[CH](C)NC(=O)N2CCN(CC2)c3ccncc3F
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)OC)NC(=O)N2CCN(CC2)c3ccncc3F

Name:

4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

ChEMBL:

CHEMBL5183751

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).