BioLiP

PDB

BioLiP

PDB CCD ID:

194

Number of entries in BioLiP:

Chemical formula:

C21 H14 N2 O8

InChI:

InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)

InChIKey:

NAQUAVBNIYTIIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O
CACTVS 3.341	OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O
ACDLabs 10.04	[O-][N+](=O)c1cccc(c1)C(=O)Nc3ccccc3Oc2ccc(C(=O)O)c(C(=O)O)c2

Name:

4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID

ChEMBL:

CHEMBL326611

DrugBank:

DB04044

ZINC:

ZINC000012504111

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).