BioLiP

PDB

BioLiP

PDB CCD ID:

NXW

Number of entries in BioLiP:

Chemical formula:

C27 H25 Cl2 N3 O3 S

InChI:

InChI=1S/C27H25Cl2N3O3S/c1-30-11-12-31-16-26(33)32-21-4-2-3-18(13-21)5-6-19-7-9-22(27(34)35)25(15-19)36-17-20-8-10-23(28)24(29)14-20/h2-4,7-10,13-15,30-31H,11-12,16-17H2,1H3,(H,32,33)(H,34,35)

InChIKey:

ZFBIDSCNZFTQMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)CSc3cc(C#Cc2cccc(NC(=O)CNCCNC)c2)ccc3C(=O)O
CACTVS 3.370	CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2
OpenEye OEToolkits 1.7.0	CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O

Name:

2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid

ZINC:

ZINC000098209250

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).