SEQ2FUN

BioLiP

PDB CCD ID: VRP
Number of entries in BioLiP: 4
Chemical formula: C21 H39 N O6
InChI: InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
InChIKey: ZZIKIHCNFWXKDY-GNTQXERDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CCCC\C=C\CC(C(O)C(CO)(N)C(O)=O)O)CC(CCCCCC)=O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O
CACTVS 3.385CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH](O)[C](N)(CO)C(O)=O
CACTVS 3.385CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
Name:Myriocin;
(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
ChEMBL: CHEMBL55076
ZINC: ZINC000005782527
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).