SEQ2FUN

BioLiP

PDB CCD ID: H53
Number of entries in BioLiP: 2
Chemical formula: C12 H16 O7
InChI: InChI=1S/C12H16O7/c13-4-8-9(16)10(17)11(18)12(19-8)6-3-5(14)1-2-7(6)15/h1-3,8-18H,4H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey: QRWWXASRKFWQRP-ZIQFBCGOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)C2C(C(C(C(O2)CO)O)O)O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)ccc2O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)ccc2O
Name:(1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol;
2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
ChEMBL: CHEMBL1233215
ZINC: ZINC000016052026
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).