SEQ2FUN

BioLiP

PDB CCD ID: D97
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N3 O4
InChI: InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1
InChIKey: BOMGHVJKULNWEW-LTFPLMDUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3O)N5CCOCC5
CACTVS 3.385O[CH]1[CH](NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5CCOCC5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(C3O)N5CCOCC5
CACTVS 3.385O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5
ACDLabs 12.01O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5
Name:(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
ZINC: ZINC000012483987
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).