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BioLiP

PDB CCD ID: 7A3
Number of entries in BioLiP: 2
Chemical formula: C6 H8 O8
InChI: InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
InChIKey: ZMJBYMUCKBYSCP-CVYQJGLWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O
CACTVS 3.385O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(=O)O)[C@]([C@@H](C(=O)O)O)(C(=O)O)O
CACTVS 3.385O[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O
Name:3-C-carboxy-2-deoxy-D-erythro-pentaric acid
ChEMBL: CHEMBL118715
ZINC: ZINC000001656422
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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