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BioLiP

PDB CCD ID: 6VC
Number of entries in BioLiP: 6
Chemical formula: C20 H40 N2 O6
InChI: InChI=1S/C20H40N2O6/c1-13(2)8-6-7-9-17(25)21-16(11-23)19(27)22-15(10-14(3)4)18(26)20(5,28)12-24/h13-16,18,23-24,26,28H,6-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16-,18+,20-/m0/s1
InChIKey: FMSNRWQINDLCNQ-YTXYEVPYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)CCCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C(C)(CO)O)O
OpenEye OEToolkits 2.0.5CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H]([C@](C)(CO)O)O
CACTVS 3.385CC(C)CCCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)[CH](O)[C](C)(O)CO
CACTVS 3.385CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)(O)CO
Name:~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide;
Dihydroeponemycin bound form
ZINC: ZINC000584904987
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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