BioLiP

PDB

BioLiP

PDB CCD ID:

BLQ

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O6

InChI:

InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12+

InChIKey:

KONZVQJABTUMFX-UDWIEESQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O
CACTVS 3.370	OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1
ACDLabs 12.01	O=C2C=C\C(=N/Nc1ccc(C(=O)NCCC(=O)O)cc1)C=C2C(=O)O
OpenEye OEToolkits 1.7.0	c1cc(ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O
CACTVS 3.370	OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(=C2)C(O)=O)cc1

Name:

(3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid;
balsalazide

ZINC:

ZINC000100056740

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).