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BioLiP

PDB CCD ID: 02X
Number of entries in BioLiP: 0
Chemical formula: C7 H12 O4
InChI: InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey: RKAFKUROUOLPOL-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)[C@H](CC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.2CC(C)C(CC(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C(CC(=O)O)C(C)C
CACTVS 3.370CC(C)[CH](CC(O)=O)C(O)=O
Name:(2S)-2-(propan-2-yl)butanedioic acid
ZINC: ZINC000002046447
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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