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BioLiP

PDB CCD ID: XJ5
Number of entries in BioLiP: 2
Chemical formula: C25 H36 N2 O
InChI: InChI=1S/C25H36N2O/c1-22(2)17-27(10-9-20(22)26)21(28)25-13-18-11-23(3,15-25)14-24(12-18,16-25)19-7-5-4-6-8-19/h4-8,18,20H,9-17,26H2,1-3H3/t18-,20-,23+,24+,25-/m0/s1
InChIKey: MDGUXHPSSZLCCE-COQNEITCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C4)(C3)c5ccccc5)C)C
CACTVS 3.385CC1(C)CN(CC[C@@H]1N)C(=O)[C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C4)(C3)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)N4CC[C@@H](C(C4)(C)C)N)c5ccccc5
CACTVS 3.385CC1(C)CN(CC[CH]1N)C(=O)[C]23C[CH]4C[C](C)(C2)C[C](C4)(C3)c5ccccc5
ACDLabs 12.01CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c1ccccc1
Name:[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]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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