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BioLiP

PDB CCD ID: RL4
Number of entries in BioLiP: 8
Chemical formula: C29 H33 N O2
InChI: InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1
InChIKey: MMWIJVMRMZLIPV-NRZUKODWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5
ACDLabs 12.01CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O
CACTVS 3.385C[CH]1CCCN1CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5
OpenEye OEToolkits 2.0.7CC1CCCN1CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O
Name:(5R,6S)-5-(4-{2-[(2R)-2-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).
  • 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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