BioLiP

PDB

BioLiP

PDB CCD ID:

5O0

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl N3 O6 S

InChI:

InChI=1S/C20H16ClN3O6S/c21-13-6-9-18(17(22)10-13)24-20(27)23-14-2-1-3-16(11-14)31(28,29)30-15-7-4-12(5-8-15)19(25)26/h1-11H,22H2,(H,25,26)(H2,23,24,27)

InChIKey:

HGNQXSWLGVYPCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)S(=O)(=O)Oc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl

Name:

4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid

ChEMBL:

CHEMBL3959384

ZINC:

ZINC000584904781

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).