SEQ2FUN

BioLiP

PDB CCD ID: A1I4U
Number of entries in BioLiP: 2
Chemical formula: C25 H37 N3 O12 S
InChI: InChI=1S/C25H37N3O12S/c1-11-5-15-23(9-39-25(11,38)21(23)36)22(2)6-14(29)18(40-15)24(22,37)10-41-8-13(19(33)27-7-17(31)32)28-16(30)4-3-12(26)20(34)35/h5,12-15,18,21,29,36-38H,3-4,6-10,26H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)/t12-,13-,14+,15+,18+,21-,22+,23+,24-,25+/m0/s1
InChIKey: VKIMXIOAJXZHLP-NKJUKPLDSA-N
SMILES:
SoftwareSMILES
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)NCC(=O)O)NC(=O)CC[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](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[C]24CO[C]1(O)[CH]4O
OpenEye OEToolkits 2.0.7CC1=CC2C3(COC1(C3O)O)C4(CC(C(C4(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O2)O)C
CACTVS 3.385CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]3(O)CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@]24CO[C@@]1(O)[C@H]4O
Name:Deoxynivalenol-13-glutathione
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).