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BioLiP

PDB CCD ID: YPS
Number of entries in BioLiP: 2
Chemical formula: C26 H38 N2 O2
InChI: InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21-,22-,24-,25+,26-/m0/s1
InChIKey: QUVAMRWCRBWKIJ-OKWRYAMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
CACTVS 3.385CCOC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
ACDLabs 12.01O=C(NC1CCC(N)CC1)C12CC3CC(CC(COCC)(C3)C1)(C2)c1ccccc1
OpenEye OEToolkits 2.0.7CCOC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
CACTVS 3.385CCOC[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
Name:(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
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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