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BioLiP

PDB CCD ID: S3P
Number of entries in BioLiP: 46
Chemical formula: C7 H11 O8 P
InChI: InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKey: QYOJSKGCWNAKGW-PBXRRBTRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
Name:SHIKIMATE-3-PHOSPHATE
ChEMBL: CHEMBL95193
DrugBank: DB04328
ZINC: ZINC000003870237
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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