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BioLiP

PDB CCD ID: MV3
Number of entries in BioLiP: 1
Chemical formula: C21 H29 Cl2 N3 O2
InChI: InChI=1S/C21H30ClN3O2/c1-16(26)23-15-17-9-13-25(14-10-17)20(27)21(11-3-2-4-12-21)24-19-7-5-18(22)6-8-19/h5-8,17,24H,2-4,9-15H2,1H3,(H,23,26)
InChIKey: BTZWDQQUOMQBMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3
Name:2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]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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