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BioLiP

PDB CCD ID: TVF
Number of entries in BioLiP: 2
Chemical formula: C31 H34 N2 O3
InChI: InChI=1S/C31H34N2O3/c1-22-13-16-32(21-22)17-18-36-27-10-7-23(8-11-27)29-28-12-9-26(34)19-25(28)20-31(14-15-31)33(29)30(35)24-5-3-2-4-6-24/h2-12,19,22,29,34H,13-18,20-21H2,1H3/t22-,29-/m1/s1
InChIKey: ULSUZDNWLGJRBJ-KPURRNSFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
OpenEye OEToolkits 2.0.7C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385C[CH]1CCN(CCOc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
CACTVS 3.385C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
ACDLabs 12.01CC1CCN(C1)CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
Name:[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-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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