SEQ2FUN

BioLiP

PDB CCD ID: A1I4T
Number of entries in BioLiP: 1
Chemical formula: C18 H27 N O8 S
InChI: InChI=1S/C18H27NO8S/c1-8-3-11-16(6-26-18(8,25)14(16)23)15(2)4-10(20)12(27-11)17(15,24)7-28-5-9(19)13(21)22/h3,9-12,14,20,23-25H,4-7,19H2,1-2H3,(H,21,22)/t9-,10+,11+,12+,14-,15+,16+,17-,18+/m0/s1
InChIKey: IKJKLXWUVIBHOJ-MTTMPXCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC2C3(COC1(C3O)O)C4(CC(C(C4(CSCC(C(=O)O)N)O)O2)O)C
OpenEye OEToolkits 2.0.7CC1=C[C@@H]2[C@@]3(CO[C@]1([C@H]3O)O)[C@]4(C[C@H]([C@H]([C@]4(CSC[C@@H](C(=O)O)N)O)O2)O)C
CACTVS 3.385CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]3(O)CSC[CH](N)C(O)=O)[C]24CO[C]1(O)[CH]4O
CACTVS 3.385CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]3(O)CSC[C@H](N)C(O)=O)[C@]24CO[C@@]1(O)[C@H]4O
Name:Deoxynivalenol-13-cysteine
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).