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BioLiP

PDB CCD ID: A1AP4
Number of entries in BioLiP: 2
Chemical formula: C11 H20 N2 O
InChI: InChI=1S/C11H20N2O/c14-11-10(12-6-7-13-11)8-9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H,13,14)/t10-/m1/s1
InChIKey: MWAZDIXAEWBVMS-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CCC(CC1)C[C@@H]2C(=O)NCCN2
CACTVS 3.385O=C1NCCN[C@@H]1CC2CCCCC2
CACTVS 3.385O=C1NCCN[CH]1CC2CCCCC2
OpenEye OEToolkits 2.0.7C1CCC(CC1)CC2C(=O)NCCN2
ACDLabs 12.01O=C1NCCNC1CC1CCCCC1
Name:(3S)-3-(cyclohexylmethyl)piperazin-2-one
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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