BioLiP

PDB

BioLiP

PDB CCD ID:

5ZF

Number of entries in BioLiP:

Chemical formula:

C29 H26 Cl N3 O2

InChI:

InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1

InChIKey:

XQECDPKLDAEYEC-RBTNQOKQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl
CACTVS 3.385	C[CH](NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
CACTVS 3.385	C[C@H](NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl

Name:

N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide

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).