SEQ2FUN

BioLiP

PDB CCD ID: KHG
Number of entries in BioLiP: 2
Chemical formula: C24 H34 N2 O
InChI: InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17-,19-,20-,22+,23+,24-/m0/s1
InChIKey: TZNRCHUCVIMHIH-UCWUHLBISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
ACDLabs 12.01c1ccc(cc1)C43CC2(CC(C)(CC(C2)C3)C4)C(NC5CCC(N)CC5)=O
CACTVS 3.385C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
OpenEye OEToolkits 2.0.6CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
OpenEye OEToolkits 2.0.6C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
Name:(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).