BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6A

Number of entries in BioLiP:

Chemical formula:

C28 H23 Cl N6 O

InChI:

InChI=1S/C28H23ClN6O/c29-18-26(36)35(25-15-13-23(14-16-25)22-10-5-2-6-11-22)27(24-12-7-17-30-19-24)28-31-32-33-34(28)20-21-8-3-1-4-9-21/h1-17,19,27H,18,20H2/t27-/m1/s1

InChIKey:

ZLBQFWMBLAXODT-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccnc3)N(c4ccc(cc4)c5ccccc5)C(=O)CCl
CACTVS 3.385	ClCC(=O)N([CH](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5
CACTVS 3.385	ClCC(=O)N([C@H](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cn2c(nnn2)C(c3cccnc3)N(c4ccc(cc4)c5ccccc5)C(=O)CCl

Name:

2-chloranyl-~{N}-[(~{R})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{N}-(4-phenylphenyl)ethanamide

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).