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BioLiP

PDB CCD ID: NY4
Number of entries in BioLiP: 2
Chemical formula: C12 H16 N2 O
InChI: InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m0/s1
InChIKey: CELFORIQAQLUCB-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](N)c1ccc(NC(=O)C2CC2)cc1
ACDLabs 12.01NC(C)c1ccc(cc1)NC(=O)C2CC2
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)NC(=O)C2CC2)N
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)NC(=O)C2CC2)N
CACTVS 3.385C[CH](N)c1ccc(NC(=O)C2CC2)cc1
Name:N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide
ZINC: ZINC000020282200
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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