BioLiP

PDB

BioLiP

PDB CCD ID:

1O1

Number of entries in BioLiP:

Chemical formula:

C21 H17 N O7 S

InChI:

InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)

InChIKey:

ZZUNAJGLWXHEFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
ACDLabs 12.01	O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O

Name:

5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid

ChEMBL:

CHEMBL3092018

ZINC:

ZINC000095921137

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).