SEQ2FUN

BioLiP

PDB CCD ID: CPH
Number of entries in BioLiP: 0
Chemical formula: C21 H24 O9
InChI: InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1
InChIKey: AOCJXLJIUYHXRS-PKRZCTMMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]([CH]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[CH]1O)C(=O)[CH](O)[CH](C)O
OpenEye OEToolkits 2.0.7Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O)O
CACTVS 3.385CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O)C(=O)[C@@H](O)[C@@H](C)O
OpenEye OEToolkits 2.0.7Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C(C(C)O)O)OC)O)O
ACDLabs 12.01CC(O)C(O)C(=O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
Name:(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose;
None
ZINC: ZINC000005664819
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).