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BioLiP

PDB CCD ID: 44D
Number of entries in BioLiP: 0
Chemical formula: C32 H37 N O13
InChI: InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1
InChIKey: VQHRZZISQVWPLK-UIRGBLDSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(Cc4c3c(c5c(c4O)C(=O)c6ccccc6C5=O)O)(C(=O)CO)O)C)N)O
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]2O)O[C@H]3C[C@@](Cc4c3c(c5c(c4O)C(=O)c6ccccc6C5=O)O)(C(=O)CO)O)C)N)O
CACTVS 3.341C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@@H]2[C@H](C)O[C@H](C[C@@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(=O)CO
CACTVS 3.341C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2[CH](C)O[CH](C[CH]2O)O[CH]3C[C](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(=O)CO
ACDLabs 10.04O=C2c1c(O)c6c(c(O)c1C(=O)c3ccccc23)CC(O)(C(=O)CO)CC6OC5OC(C(OC4OC(C)C(O)C(N)C4)C(O)C5)C
Name:7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE;
4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN
ChEMBL: CHEMBL1230227
DrugBank: DB12410
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)(download the PDF file).
  • 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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