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BioLiP

PDB CCD ID: 8C2
Number of entries in BioLiP: 2
Chemical formula: C12 H21 N3
InChI: InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3,(H,14,15)
InChIKey: CUPRVIDJDATUMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)CNC2CCCCC2
ACDLabs 12.01Cc1n[NH]c(C)c1CNC1CCCCC1
CACTVS 3.385Cc1[nH]nc(C)c1CNC2CCCCC2
Name:N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
ZINC: ZINC000036864465
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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