BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0B

Number of entries in BioLiP:

Chemical formula:

C27 H28 Cl N5 O3

InChI:

InChI=1S/C27H28ClN5O3/c28-23-13-18(7-8-21(23)19-5-2-1-3-6-19)16-29-12-9-26(34)31-11-4-10-30-24-14-20(27(35)36)15-25-22(24)17-32-33-25/h1-3,5-8,13-15,17,29-30H,4,9-12,16H2,(H,31,34)(H,32,33)(H,35,36)

InChIKey:

SSCVZBAMEACZLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c4cn[nH]c4c1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc(cc4c3cn[nH]4)C(=O)O
ACDLabs 14.52	Clc1cc(ccc1c1ccccc1)CNCCC(=O)NCCCNc1cc(cc2[NH]ncc12)C(=O)O

Name:

4-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-1H-indazole-6-carboxylic 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).