SEQ2FUN

BioLiP

PDB CCD ID: 3DS
Number of entries in BioLiP: 9
Chemical formula: C7 H8 O5
InChI: InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C(C(=O)C=C1C(=O)O)O)O
CACTVS 3.370O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
CACTVS 3.370O[CH]1CC(=CC(=O)[CH]1O)C(O)=O
ACDLabs 12.01O=C1C=C(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
Name:(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid;
3-dehydroshikimate
DrugBank: DB04347
ZINC: ZINC000100018238

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).