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BioLiP

PDB CCD ID: O3O
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl2 N4 O2
InChI: InChI=1S/C21H30Cl2N4O2/c22-15-19(28)25-10-5-16-6-13-27(14-7-16)20(29)21(8-11-24-12-9-21)26-18-3-1-17(23)2-4-18/h1-4,16,24,26H,5-15H2,(H,25,28)
InChIKey: WTZAOHLMAJAECI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(=O)CCl)Cl
CACTVS 3.385ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3
Name:2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]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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