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BioLiP

PDB CCD ID: NK6
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl2 N4 O2
InChI: InChI=1S/C21H30Cl2N4O2/c22-13-19(28)25-14-15-7-11-27(12-8-15)20(29)21(9-5-17(24)6-10-21)26-18-3-1-16(23)2-4-18/h1-4,15,17,26H,5-14,24H2,(H,25,28)/t17-,21-
InChIKey: SCBXDYBWLTUMQQ-CYWCHRQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385N[CH]1CC[C](CC1)(Nc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
CACTVS 3.385N[C@H]1CC[C@@](CC1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@H](CC3)CNC(=O)CCl
Name:N-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-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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