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BioLiP

PDB CCD ID: M2E
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl N O2
InChI: InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)12(16)14-7-1-2-11(15)8-14/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1
InChIKey: ADLNHOSFBJIEBO-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N2CCC[C@@H](C2)O)Cl
CACTVS 3.385O[C@H]1CCCN(C1)C(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N2CCCC(C2)O)Cl
Name:(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone
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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