BioLiP

PDB

BioLiP

PDB CCD ID:

VJW

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O6

InChI:

InChI=1S/C17H20N2O6/c1-8-13(20)14(21)15(22)17(24-8)19-16(23)12-6-5-11(25-12)9-3-2-4-10(18)7-9/h2-8,13-15,17,20-22H,18H2,1H3,(H,19,23)/t8-,13+,14+,15-,17-/m0/s1

InChIKey:

QWRWVIPPQRQFMW-VUBKLASDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O)c2ccc(o2)c3cccc(c3)N)O)O)O
CACTVS 3.385	C[CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(N)c3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c3cccc(c3)N)O)O)O
CACTVS 3.385	C[C@@H]1O[C@H](NC(=O)c2oc(cc2)c3cccc(N)c3)[C@@H](O)[C@H](O)[C@@H]1O

Name:

5-(3-aminophenyl)furan-2-carboxamido-(beta-L-fucopyranose);
5-(3-aminophenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-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).