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BioLiP Library

PDB CCD ID: DHK
Number of entries in BioLiP: 21
Chemical formula: C7 H10 O5
InChI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1
InChIKey: YVYKOQWMJZXRRM-UYFOZJQFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1C[CH](C=C(O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0C1C(C=C(C(C1O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C1C=C(O)C(O)C(O)C1
Name:3-DEHYDROSHIKIMATE
ZINC: ZINC000103539000
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)(download the PDF file).
  • 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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