BioLiP

PDB

BioLiP

PDB CCD ID:

A1E1K

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl N2 O3

InChI:

InChI=1S/C12H9ClN2O3/c13-7-3-6-4-9(12(17)18)15-2-1-10(16)14-8(5-7)11(6)15/h3-5H,1-2H2,(H,14,16)(H,17,18)

InChIKey:

HGYKKLWOPKBBFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23
OpenEye OEToolkits 2.0.7	c1c2cc(n3c2c(cc1Cl)NC(=O)CC3)C(=O)O

Name:

6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid

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).