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BioLiP

PDB CCD ID: W3Z
Number of entries in BioLiP: 1
Chemical formula: C9 H17 N O4 S
InChI: InChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKey: RERFXHAKRMBYIH-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)[C@H]1CCCN(C1)S(=O)(=O)C
ACDLabs 12.01O=S(C)(=O)N1CCCC(C1)C(=O)OCC
OpenEye OEToolkits 2.0.7CCOC(=O)C1CCCN(C1)S(=O)(=O)C
CACTVS 3.385CCOC(=O)[CH]1CCCN(C1)[S](C)(=O)=O
CACTVS 3.385CCOC(=O)[C@H]1CCCN(C1)[S](C)(=O)=O
Name:ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate
ZINC: ZINC000000030997
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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