SEQ2FUN

BioLiP

PDB CCD ID: I84
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N2 O5 S
InChI: InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKey: CJKKMQCZOLCXAM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C
OpenEye OEToolkits 1.5.0Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
CACTVS 3.341Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
Name:[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE;
INHIBITOR IDD 384
ChEMBL: CHEMBL240719
DrugBank: DB01689
ZINC: ZINC000002046816
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).