SEQ2FUN

BioLiP

PDB CCD ID: VKK
Number of entries in BioLiP: 1
Chemical formula: C15 H18 O8
InChI: InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1
InChIKey: DSNCQKUYZOSARM-QVLXMGEUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](OC(=O)C=Cc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Name:p-coumaroyl glucose;
[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
ChEMBL: CHEMBL464612
ZINC: ZINC000013507867
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).