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BioLiP

PDB CCD ID: MJM
Number of entries in BioLiP: 2
Chemical formula: C22 H21 N O2
InChI: InChI=1S/C22H21NO2/c1-15-21(22(24)19-9-5-6-10-20(19)23-15)16-11-13-18(14-12-16)25-17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKey: HIEQRZFLXIDNCA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 2.0.6CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4
CACTVS 3.385CC1=C(C(=O)[C@H]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
Name:(4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
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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