SEQ2FUN

BioLiP

PDB CCD ID: MAR
Number of entries in BioLiP: 0
Chemical formula: C33 H39 N O13
InChI: InChI=1S/C33H39NO13/c1-12-27(37)18(36)9-22(44-12)47-32-13(2)45-21(8-17(32)34)46-20-11-33(42,14(3)35)10-16-24(20)31(41)26-25(29(16)39)28(38)15-6-5-7-19(43-4)23(15)30(26)40/h5-7,12-13,17-18,20-22,27,32,36-37,39,41-42H,8-11,34H2,1-4H3/t12-,13-,17-,18-,20-,21-,22-,27-,32+,33-/m0/s1
InChIKey: QTGKDZKONUUXOU-NIGIIATCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2N)O[C@H]3C[C@@](Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(=O)C)O)C)O)O
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2C(OC(CC2N)OC3CC(Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(=O)C)O)C)O)O
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O[CH]6C[CH](O)[CH](O)[CH](C)O6)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O
ACDLabs 10.04O=C2c1c(O)c6c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC6OC5OC(C(OC4OC(C(O)C(O)C4)C)C(N)C5)C
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Name:4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN;
MAR70;
DAUNOMYCIN DERIVATIVE
ZINC: ZINC000058639071
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).