SEQ2FUN

BioLiP

PDB CCD ID: DM9
Number of entries in BioLiP: 0
Chemical formula: C31 H39 N O12
InChI: InChI=1S/C31H39NO12/c1-14-26(35)18(32(13-33)8-9-41-3)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(42-4)22(16)29(25)38/h5-7,14,18,20-21,26,33,35-40H,8-13H2,1-4H3/t14-,18-,20-,21-,26+,31-/m0/s1
InChIKey: IURHBLXSEHXXFF-XGGCRALDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCCN(CO)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O
CACTVS 3.341COCCN(CO)[CH]1C[CH](O[CH](C)[CH]1O)O[CH]2C[C](O)(Cc3c(O)c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC)O)O)(C(=O)C)O)[N@@](CCOC)CO)O
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC)O)O)(C(=O)C)O)N(CCOC)CO)O
ACDLabs 10.04O=C(C)C5(O)CC(OC1OC(C(O)C(N(CCOC)CO)C1)C)c4c(O)c3c(O)c2c(OC)cccc2c(O)c3c(O)c4C5
Name:N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN
ZINC: ZINC000058649889
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).