SEQ2FUN

BioLiP

PDB CCD ID: YNT
Number of entries in BioLiP: 1
Chemical formula: C13 H18 Cl N O2
InChI: InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1[C@@](OCC(N1)(C)C)(c2cccc(c2)Cl)O
CACTVS 3.385C[CH]1NC(C)(C)CO[C]1(O)c2cccc(Cl)c2
CACTVS 3.385C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7CC1C(OCC(N1)(C)C)(c2cccc(c2)Cl)O
Name:Radafaxine;
(2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol
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).