SEQ2FUN

BioLiP

PDB CCD ID: NOD
Number of entries in BioLiP: 0
Chemical formula: C29 H33 N O12
InChI: InChI=1S/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15+,17-,19-,24+,29-/m0/s1
InChIKey: XZJOMGCCXRRFJX-MIDWVNFUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(NCCO)C4)C
OpenEye OEToolkits 1.5.0C[C@H]1[C@H](C(C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)NCCO)O
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)NCCO)O
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](NCCO)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H](NCCO)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Name:N-ETHYLHYDROXY-DOXORUBICIN
ZINC: ZINC000043649746
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).