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BioLiP

PDB CCD ID: NQU
Number of entries in BioLiP: 1
Chemical formula: C21 H28 Cl2 N2 O3
InChI: InChI=1S/C21H28Cl2N2O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-2-1-3-11-21)28-18-6-4-17(23)5-7-18/h4-7,16H,1-3,8-15H2,(H,24,26)
InChIKey: DPPVFRFCFQIPRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1OC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3
Name:2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)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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