BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBI

Number of entries in BioLiP:

Chemical formula:

C10 H10 N2 O3

InChI:

InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3

InChIKey:

OJKKTNFCWMBYMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	[O-][N+](=O)c1cc2CCN(c2cc1)C(C)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]
CACTVS 3.385	CC(=O)N1CCc2cc(ccc12)[N+]([O-])=O

Name:

1-[5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone

ChEMBL:

CHEMBL1885568

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).