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BioLiP

PDB CCD ID: ZI3
Number of entries in BioLiP: 3
Chemical formula: C22 H23 Cl N2 O3
InChI: InChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27)
InChIKey: KBBNTEQRMWVNFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl
ACDLabs 12.01O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC
Name:N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
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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