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BioLiP

PDB CCD ID: TVL
Number of entries in BioLiP: 2
Chemical formula: C31 H34 N2 O3
InChI: InChI=1S/C31H34N2O3/c1-22-6-5-17-32(22)18-19-36-27-12-9-23(10-13-27)29-28-14-11-26(34)20-25(28)21-31(15-16-31)33(29)30(35)24-7-3-2-4-8-24/h2-4,7-14,20,22,29,34H,5-6,15-19,21H2,1H3/t22-,29-/m1/s1
InChIKey: OHGGEJWEOMFUHC-KPURRNSFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCCN1CCOc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
OpenEye OEToolkits 2.0.7CC1CCCN1CCOc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
ACDLabs 12.01CC1CCCN1CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
Name:[(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-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).
  • 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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