SEQ2FUN

BioLiP

PDB CCD ID: A1C92
Number of entries in BioLiP: 1
Chemical formula: C13 H25 N O
InChI: InChI=1S/C13H25NO/c1-2-11-5-7-12(8-6-11)14-10-13-4-3-9-15-13/h11-14H,2-10H2,1H3/t11-,12-,13-/m1/s1
InChIKey: OQZVAWFLKXOTAU-JHJVBQTASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H]1CC[C@@H](CC1)NC[C@H]2CCCO2
CACTVS 3.385CC[CH]1CC[CH](CC1)NC[CH]2CCCO2
OpenEye OEToolkits 3.1.0.0CCC1CCC(CC1)NC[C@H]2CCCO2
OpenEye OEToolkits 3.1.0.0CCC1CCC(CC1)NCC2CCCO2
ACDLabs 14.52CCC1CCC(CC1)NCC1CCCO1
Name:(1r,4R)-4-ethyl-N-{[(2R)-oxolan-2-yl]methyl}cyclohexan-1-amine
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).