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BioLiP

PDB CCD ID: MVU
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl N3 O2
InChI: InChI=1S/C21H31N3O2/c1-17(25)22-16-18-10-14-24(15-11-18)20(26)21(12-6-3-7-13-21)23-19-8-4-2-5-9-19/h2,4-5,8-9,18,23H,3,6-7,10-16H2,1H3,(H,22,25)
InChIKey: QDHGMONVRNGGRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccccc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl
Name:2-chloranyl-N-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide
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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