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BioLiP Library

PDB CCD ID: ZB6
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N O3 S
InChI: InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
InChIKey: UHIOKYGCFGNNCU-HTQZYQBOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1CCC[C@@H](N1C(=O)CCS)C(=O)O
OpenEye OEToolkits 1.7.6CC1CCCC(N1C(=O)CCS)C(=O)O
ACDLabs 12.01O=C(N1C(C(=O)O)CCCC1C)CCS
CACTVS 3.370C[CH]1CCC[CH](N1C(=O)CCS)C(O)=O
CACTVS 3.370C[C@@H]1CCC[C@@H](N1C(=O)CCS)C(O)=O
Name:(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
ZINC: ZINC000000235512
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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