BioLiP

PDB

BioLiP

PDB CCD ID:

A1I34

Number of entries in BioLiP:

Chemical formula:

C27 H25 N5 O2

InChI:

InChI=1S/C27H25N5O2/c33-26(21-10-5-2-6-11-21)28-23-13-7-12-22(18-23)27(34)32-16-14-20(15-17-32)25-29-24(30-31-25)19-8-3-1-4-9-19/h1-13,18,20H,14-17H2,(H,28,33)(H,29,30,31)

InChIKey:

PMGKFAXGJYRVER-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1cccc(c1)C(=O)N2CCC(CC2)c3[nH]c(nn3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2[nH]c(nn2)C3CCN(CC3)C(=O)c4cccc(c4)NC(=O)c5ccccc5

Name:

~{N}-[3-[4-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)piperidin-1-yl]carbonylphenyl]benzamide

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).