SEQ2FUN

BioLiP

PDB CCD ID: DM4
Number of entries in BioLiP: 0
Chemical formula: C26 H27 N O10
InChI: InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1
InChIKey: ROILTUODAPUWLG-NRFWZUBKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2C[C](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)(C(=O)CO)O)N)O
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)(C(=O)CO)O)N)O
CACTVS 3.341C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO
ACDLabs 10.04O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N)C4)C)CC(O)(C(=O)CO)C5
Name:1-O-DEMETHYL-6-DEOXYDOXORUBICIN
ZINC: ZINC000058632428
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).