SEQ2FUN

BioLiP

PDB CCD ID: 29W
Number of entries in BioLiP: 3
Chemical formula: C19 H18 N2 O6 S
InChI: InChI=1S/C19H18N2O6S/c1-12-3-6-15(7-4-12)28(25,26)20-19(24)17-10-13-9-14(27-2)5-8-16(13)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKey: YJQRXPOQBVGZLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cc3
Name:(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid;
2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID
ZINC: ZINC000098208117
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).