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BioLiP

PDB CCD ID: TQF
Number of entries in BioLiP: 2
Chemical formula: C29 H30 N2 O3
InChI: InChI=1S/C29H30N2O3/c1-2-30-18-25(19-30)34-24-11-8-20(9-12-24)27-26-13-10-23(32)16-22(26)17-29(14-15-29)31(27)28(33)21-6-4-3-5-7-21/h3-13,16,25,27,32H,2,14-15,17-19H2,1H3/t27-/m1/s1
InChIKey: KYSPUCBQKNTERK-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
ACDLabs 12.01CCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7CCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
OpenEye OEToolkits 2.0.7CCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385CCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
Name:[(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
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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