BioLiP

PDB

BioLiP

PDB CCD ID:

2DQ

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O7 S

InChI:

InChI=1S/C19H18N2O7S/c1-27-13-3-6-15(7-4-13)29(25,26)20-19(24)17-10-12-9-14(28-2)5-8-16(12)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)

InChIKey:

RSBKMGDPRRZEJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O

Name:

(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid

ZINC:

ZINC000098208134

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).