BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZX

Number of entries in BioLiP:

Chemical formula:

C29 H30 Cl N5 O3

InChI:

InChI=1S/C29H30ClN5O3/c30-25-17-20(7-9-23(25)21-5-2-1-3-6-21)19-31-15-12-28(36)33-14-4-13-32-27-18-22(29(37)38)8-10-24(27)26-11-16-34-35-26/h1-3,5-11,16-18,31-32H,4,12-15,19H2,(H,33,36)(H,34,35)(H,37,38)

InChIKey:

DUVGMFBRKHKMJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc(ccc3c4ccn[nH]4)C(=O)O
ACDLabs 14.52	Clc1cc(ccc1c1ccccc1)CNCCC(=O)NCCCNc1cc(ccc1c1ccn[NH]1)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(c(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1)c4[nH]ncc4

Name:

(4P)-3-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-4-(1H-pyrazol-5-yl)benzoic acid

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).