SEQ2FUN

BioLiP

PDB CCD ID: R7E
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N2 O6
InChI: InChI=1S/C18H22N2O6/c1-9-14(21)15(22)16(23)18(25-9)20-17(24)13-6-5-12(26-13)11-4-2-3-10(7-11)8-19/h2-7,9,14-16,18,21-23H,8,19H2,1H3,(H,20,24)/t9-,14+,15+,16-,18-/m0/s1
InChIKey: NOVNWDXRBIJEJE-GUJIERIFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c3cccc(c3)CN)O)O)O
OpenEye OEToolkits 3.1.0.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O)c2ccc(o2)c3cccc(c3)CN)O)O)O
CACTVS 3.385C[CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(CN)c3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385C[C@@H]1O[C@H](NC(=O)c2oc(cc2)c3cccc(CN)c3)[C@@H](O)[C@H](O)[C@@H]1O
Name:5-[3-(aminomethyl)phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide;
(5-(3'-aminomethyl)phenyl)furan-2-carboxamido-b-L-fucopyranose
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).