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BioLiP

PDB CCD ID: NDY
Number of entries in BioLiP: 1
Chemical formula: C15 H18 O6
InChI: InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1
InChIKey: TUXIFONUTATTJM-BHPKHCPMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
CACTVS 3.385O[CH]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O
CACTVS 3.385O[C@@H]1C[C@@](O)(C=C([C@H](O)Cc2ccccc2)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O)O)O)O
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
ChEMBL: CHEMBL3233398
ZINC: ZINC000098209218
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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