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BioLiP

PDB CCD ID: 48P
Number of entries in BioLiP: 1
Chemical formula: C8 H12 O6
InChI: InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1
InChIKey: QZOLOUIVSUKSKM-JKMUOGBPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O
OpenEye OEToolkits 1.9.2C1C(C(C(=CC1(C(=O)O)O)CO)O)O
CACTVS 3.385OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)C=C(CO)C(O)C(O)C1
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
ChEMBL: CHEMBL3233396
ZINC: ZINC000098208479
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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