BioLiP

PDB

BioLiP

PDB CCD ID:

VUE

Number of entries in BioLiP:

Chemical formula:

C8 H9 Cl N2 O3

InChI:

InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2

InChIKey:

LGGKGPQFSCBUOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)N(=O)=O)NCCO
CACTVS 3.385	OCCNc1ccc(Cl)cc1[N](=O)=O
ACDLabs 12.01	Clc1cc(c(NCCO)cc1)N(=O)=O

Name:

2-(4-chloro-2-nitroanilino)ethan-1-ol

ZINC:

ZINC000004521320

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).