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BioLiP

PDB CCD ID: TWF
Number of entries in BioLiP: 6
Chemical formula: C28 H30 N2 O3
InChI: InChI=1S/C28H30N2O3/c1-2-29-16-17-33-24-11-8-20(9-12-24)26-25-13-10-23(31)18-22(25)19-28(14-15-28)30(26)27(32)21-6-4-3-5-7-21/h3-13,18,26,29,31H,2,14-17,19H2,1H3/t26-/m1/s1
InChIKey: MSGSRDMXJDRAEG-AREMUKBSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7CCNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
OpenEye OEToolkits 2.0.7CCNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
CACTVS 3.385CCNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
CACTVS 3.385CCNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
Name:[(1'R)-1'-{4-[2-(ethylamino)ethoxy]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).
  • 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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