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BioLiP

PDB CCD ID: 508
Number of entries in BioLiP: 1
Chemical formula: C31 H34 N2 O
InChI: InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1
InChIKey: MXPUWFOJTXJTTA-RNWXARPHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@@H]2CCN([C@@H](C2)c3ccccc3)C(=O)[C@@H]4CNC[C@]45CCCc6c5cccc6
CACTVS 3.370O=C([C@@H]1CNC[C@]12CCCc3ccccc23)N4CC[C@H](C[C@H]4c5ccccc5)c6ccccc6
CACTVS 3.370O=C([CH]1CNC[C]12CCCc3ccccc23)N4CC[CH](C[CH]4c5ccccc5)c6ccccc6
ACDLabs 12.01O=C(N3C(c1ccccc1)CC(c2ccccc2)CC3)C6C5(c4ccccc4CCC5)CNC6
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2CCN(C(C2)c3ccccc3)C(=O)C4CNCC45CCCc6c5cccc6
Name:(1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
ChEMBL: CHEMBL1934292
ZINC: ZINC000073220343
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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