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BioLiP

PDB CCD ID: F0F
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N2 O
InChI: InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1
InChIKey: GJJFMKBJSRMPLA-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)C(=O)[C]1(C[CH]1CN)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)C1(CC1CN)c2ccccc2
Name:(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide
ChEMBL: CHEMBL252923
ZINC: ZINC000000014037
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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