SEQ2FUN

BioLiP

PDB CCD ID: A1JDJ
Number of entries in BioLiP: 2
Chemical formula: C26 H30 Cl N5 O7 S2
InChI: InChI=1S/C26H30ClN5O7S2/c1-3-16-18(32-12-9-19(33)25(32)35)5-4-6-21(16)41(37,38)30-17(15-29-24(34)20-7-8-22(27)40-20)26(36)39-14-10-23-28-11-13-31(23)2/h4-8,11,13,17,19,30,33H,3,9-10,12,14-15H2,1-2H3,(H,29,34)/t17-,19-/m0/s1
InChIKey: UHRIYOJEACOYON-HKUYNNGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(cccc1S(=O)(=O)NC(CNC(=O)c2ccc(s2)Cl)C(=O)OCCc3nccn3C)N4CCC(C4=O)O
OpenEye OEToolkits 2.0.7CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c2ccc(s2)Cl)C(=O)OCCc3nccn3C)N4CC[C@@H](C4=O)O
CACTVS 3.385CCc1c(cccc1[S](=O)(=O)N[CH](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[CH](O)C4=O
CACTVS 3.385CCc1c(cccc1[S](=O)(=O)N[C@@H](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[C@H](O)C4=O
Name:2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate
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).