SEQ2FUN

BioLiP

PDB CCD ID: 792
Number of entries in BioLiP: 4
Chemical formula: C22 H22 N2 O5 S
InChI: InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(O)=O
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N[CH](Cc2c[nH]c3ccc(C)cc23)C(O)=O
ACDLabs 10.04O=S(=O)(c1ccc(OCC#CC)cc1)NC(C(=O)O)Cc3c2cc(ccc2nc3)C
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)N[C@H](Cc2c[nH]c3c2cc(cc3)C)C(=O)O
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)NC(Cc2c[nH]c3c2cc(cc3)C)C(=O)O
Name:N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
ChEMBL: CHEMBL527018
DrugBank: DB07233
ZINC: ZINC000038225899
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).