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BioLiP

PDB CCD ID: NXJ
Number of entries in BioLiP: 3
Chemical formula: C12 H16 N2 O
InChI: InChI=1S/C12H16N2O/c1-12(2)7-10(12)11(15)14(3)9-5-4-6-13-8-9/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
InChIKey: TVMZQESCEGRMKC-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC1C(=O)N(C)c2cccnc2)C
ACDLabs 12.01n2cccc(N(C)C(=O)C1C(C1)(C)C)c2
CACTVS 3.385CN(C(=O)[CH]1CC1(C)C)c2cccnc2
CACTVS 3.385CN(C(=O)[C@H]1CC1(C)C)c2cccnc2
OpenEye OEToolkits 2.0.6CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C
Name:(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide
ZINC: ZINC000178912411
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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