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BioLiP

PDB CCD ID: EER
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N O3 S
InChI: InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
InChIKey: FFNRAOIWXHDKFF-HTQZYQBOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCCCC1C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N1CCCC[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCCC[C@@H]1C(=O)O
CACTVS 3.385C[CH](CS)C(=O)N1CCCC[CH]1C(O)=O
Name:(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
ChEMBL: CHEMBL4779943
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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