BioLiP

PDB

BioLiP

PDB CCD ID:

AJY

Number of entries in BioLiP:

Chemical formula:

C9 H7 Br N2 O2

InChI:

InChI=1S/C9H7BrN2O2/c1-4-2-5-7(3-6(4)10)11-9(13)8(5)12-14/h2-3,14H,1H3,(H,11,12,13)

InChIKey:

AGNBDYDENXJXFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1Br)NC(=O)C2=NO
CACTVS 3.385	Cc1cc2c(NC(=O)C2=NO)cc1Br
CACTVS 3.385	Cc1cc\2c(NC(=O)C\2=N\O)cc1Br
OpenEye OEToolkits 2.0.6	Cc1cc\2c(cc1Br)NC(=O)/C2=N\O
ACDLabs 12.01	c/12c(NC(=O)C\1=N\O)cc(c(c2)C)Br

Name:

(3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one

ZINC:

ZINC000012446974

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).