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BioLiP

PDB CCD ID: O49
Number of entries in BioLiP: 1
Chemical formula: C20 H26 Cl2 N2 O4
InChI: InChI=1S/C20H26Cl2N2O4/c21-13-18(25)23-14-15-5-9-24(10-6-15)19(26)20(7-11-27-12-8-20)28-17-3-1-16(22)2-4-17/h1-4,15H,5-14H2,(H,23,25)
InChIKey: BBKOLFVAMCDXBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
Name:2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]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)(download the PDF file).
  • 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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