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BioLiP

PDB CCD ID: VPM
Number of entries in BioLiP: 1
Chemical formula: C7 H12 O5
InChI: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C(CC(=O)O)(C(=O)O)O
OpenEye OEToolkits 1.7.6CC(C)[C@@](CC(=O)O)(C(=O)O)O
CACTVS 3.385CC(C)[C@@](O)(CC(O)=O)C(O)=O
CACTVS 3.385CC(C)[C](O)(CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(O)(CC(=O)O)C(C)C
Name:(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
ZINC: ZINC000000389562
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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