SEQ2FUN

BioLiP

PDB CCD ID: 47T
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N O2
InChI: InChI=1S/C12H21NO2/c1-9-4-6-10(7-5-9)13-12(14)11-3-2-8-15-11/h9-11H,2-8H2,1H3,(H,13,14)/t9-,10-,11-/m1/s1
InChIKey: CVLLQLWAZQCIEJ-GMTAPVOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](CC1)NC(=O)[CH]2CCCO2
OpenEye OEToolkits 1.9.2CC1CCC(CC1)NC(=O)[C@H]2CCCO2
CACTVS 3.385C[C@H]1CC[C@@H](CC1)NC(=O)[C@H]2CCCO2
ACDLabs 12.01O=C(NC1CCC(C)CC1)C2OCCC2
OpenEye OEToolkits 1.9.2CC1CCC(CC1)NC(=O)C2CCCO2
Name:(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-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).