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BioLiP

PDB CCD ID: SLE
Number of entries in BioLiP: 0
Chemical formula: C7 H14 O2 S
InChI: InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKey: GCTDRFXPPSVRRP-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](CS)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(CS)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CS)C(=O)O
ACDLabs 10.04O=C(O)C(CC(C)C)CS
CACTVS 3.341CC(C)C[CH](CS)C(O)=O
Name:2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID
DrugBank: DB02996
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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