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BioLiP

PDB CCD ID: EC7
Number of entries in BioLiP: 1
Chemical formula: C18 H35 N3 O
InChI: InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3
InChIKey: CNZYFGVSPPVSBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
CACTVS 3.385CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2
OpenEye OEToolkits 2.0.6CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C)NC
Name:(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
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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