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BioLiP

PDB CCD ID: A1AQA
Number of entries in BioLiP: 3
Chemical formula: C11 H15 N3 O
InChI: InChI=1S/C11H15N3O/c1-9-4-2-3-7-14(9)11(15)10-8-12-5-6-13-10/h5-6,8-9H,2-4,7H2,1H3/t9-/m0/s1
InChIKey: MICBEIYHPVLFTJ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCCN1C(=O)c2cnccn2
CACTVS 3.385C[CH]1CCCCN1C(=O)c2cnccn2
ACDLabs 12.01CC1CCCCN1C(=O)c1cnccn1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@H]1CCCCN1C(=O)c2cnccn2
Name:[(2S)-2-methylpiperidin-1-yl](pyrazin-2-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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