BioLiP Library

BioLiP Library

PDB CCD ID:

ET1

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O6 S

InChI:

InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

InChIKey:

YMPALHOKRBVHOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
ACDLabs 10.04	O=S(=O)(c1ccc(OC)cc1)n3c2ccc(OC)cc2c(c3)CCC(=O)O

Name:

3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid

ChEMBL:

CHEMBL1232583

DrugBank:

DB07724

ZINC:

ZINC000039202807

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
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).

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417