BioLiP

PDB

BioLiP

PDB CCD ID:

VJT

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O4

InChI:

InChI=1S/C18H25NO4/c1-11-15(20)17(22)16(21)14(23-11)9-6-12-4-7-13(8-5-12)18(2,3)10-19/h4-5,7-8,11,14-17,20-22H,10,19H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1

InChIKey:

OLKQUCDVBRXNDQ-WVRYCFJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C#Cc2ccc(cc2)C(C)(C)CN)O)O)O
CACTVS 3.385	C[C@@H]1O[C@H](C#Cc2ccc(cc2)C(C)(C)CN)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CC1C(C(C(C(O1)C#Cc2ccc(cc2)C(C)(C)CN)O)O)O
CACTVS 3.385	C[CH]1O[CH](C#Cc2ccc(cc2)C(C)(C)CN)[CH](O)[CH](O)[CH]1O

Name:

(2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine;
(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol

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).