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BioLiP

PDB CCD ID: CRB
Number of entries in BioLiP: 18
Chemical formula: C8 H15 O8 P
InChI: InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1
InChIKey: BKLICLLAHMTUPK-UNGCPHIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O
ACDLabs 10.04O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1
CACTVS 3.341O[CH]1C[C](O)(C[CH](C[P](O)(O)=O)[CH]1O)C(O)=O
CACTVS 3.341O[C@@H]1C[C@@](O)(C[C@H](C[P](O)(O)=O)[C@H]1O)C(O)=O
Name:[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;
CARBAPHOSPHONATE
DrugBank: DB02592
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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