SEQ2FUN

BioLiP

PDB CCD ID: VGP
Number of entries in BioLiP: 4
Chemical formula: C27 H28 O9
InChI: InChI=1S/C27H28O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(29)7-6-13(20(21)25(14)36-27(15)32)26-23(31)22(30)24(35-26)11(2)28/h5-11,22-24,26-32H,1H2,2-4H3/t11-,22-,23-,24+,26-,27-/m1/s1
InChIKey: YVGUIYUDGGDTSX-ZDRXMRRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C1C(C(C(O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)C(O4)O)O)O)O)O
CACTVS 3.370COc1cc(C=C)cc2[CH](O)Oc3c(cc(OC)c4c(O)ccc([CH]5O[CH]([CH](C)O)[CH](O)[CH]5O)c34)c12
CACTVS 3.370COc1cc(C=C)cc2[C@H](O)Oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H]([C@@H](C)O)[C@H](O)[C@H]5O)c34)c12
ACDLabs 12.01OC1C(OC(C(O)C)C1O)c5c4c3OC(O)c2cc(\C=C)cc(OC)c2c3cc(OC)c4c(O)cc5
OpenEye OEToolkits 1.7.0C[C@H]([C@H]1[C@@H]([C@H]([C@H](O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)[C@@H](O4)O)O)O)O)O
Name:(1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol;
pregilvocarcin V
ZINC: ZINC000066166947
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).