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BioLiP

PDB CCD ID: 03H
Number of entries in BioLiP: 2
Chemical formula: C6 H11 Cl O2
InChI: InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKey: CBQBIPRPIHIKPW-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)O)Cl
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)O)Cl
CACTVS 3.370CC(C)C[CH](Cl)C(O)=O
CACTVS 3.370CC(C)C[C@H](Cl)C(O)=O
ACDLabs 12.01ClC(C(=O)O)CC(C)C
Name:(2S)-2-chloro-4-methylpentanoic acid;
(S)-alpha-chloroisocaproate
ZINC: ZINC000002507430
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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