BioLiP

PDB

BioLiP

PDB CCD ID:

XXN

Number of entries in BioLiP:

Chemical formula:

C8 H5 Cl2 N O2

InChI:

InChI=1S/C8H5Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2,7,12H,(H,11,13)/t7-/m0/s1

InChIKey:

JSUBYQLEJVQEIU-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1C(=O)Nc2c(Cl)ccc(Cl)c12
CACTVS 3.385	O[CH]1C(=O)Nc2c(Cl)ccc(Cl)c12
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1Cl)C(C(=O)N2)O)Cl
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1Cl)[C@@H](C(=O)N2)O)Cl
ACDLabs 12.01	Clc1ccc(Cl)c2c1NC(=O)C2O

Name:

(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one

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).