BioLiP

PDB

BioLiP

PDB CCD ID:

CZ0

Number of entries in BioLiP:

Chemical formula:

C14 H9 N O5

InChI:

InChI=1S/C14H9NO5/c1-7-4-13(17)20-12-6-10-8(5-9(7)12)2-3-11(16)14(10)15(18)19/h2-6,16H,1H3

InChIKey:

LDFBABFNEAVJKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CC(=O)Oc2c1cc3ccc(c(c3c2)[N+](=O)[O-])O
CACTVS 3.370	CC1=CC(=O)Oc2cc3c(ccc(O)c3[N+]([O-])=O)cc12
ACDLabs 12.01	[O-][N+](=O)c3c2cc1OC(=O)C=C(c1cc2ccc3O)C

Name:

8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one

ChEMBL:

CHEMBL270722

ZINC:

ZINC000029132833

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).