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BioLiP

PDB CCD ID: R3V
Number of entries in BioLiP: 8
Chemical formula: C29 H33 N O2
InChI: InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1
InChIKey: JAVIIUAYGNOEAR-PEXXQYNDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O
CACTVS 3.385C[CH]1CCN(CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5)C1
CACTVS 3.385C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1
OpenEye OEToolkits 2.0.7C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O
ACDLabs 12.01C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
Name:(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
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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