BioLiP

PDB

BioLiP

PDB CCD ID:

6Y6

Number of entries in BioLiP:

Chemical formula:

C17 H26 N4 O8

InChI:

InChI=1S/C17H26N4O8/c1-8(2)16(25)18-13-10(21-5-9(7-28-3)19-20-21)4-12(17(26)27)29-15(13)14(24)11(23)6-22/h4-5,8,10-11,13-15,22-24H,6-7H2,1-3H3,(H,18,25)(H,26,27)/t10-,11+,13+,14+,15+/m0/s1

InChIKey:

UFINLBROSUXELC-PWRGDLIESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)C2=CC(n1cc(nn1)COC)C(NC(=O)C(C)C)C(O2)C(O)C(O)CO
OpenEye OEToolkits 2.0.7	CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)COC
CACTVS 3.385	COCc1cn(nn1)[CH]2C=C(O[CH]([CH](O)[CH](O)CO)[CH]2NC(=O)C(C)C)C(O)=O
CACTVS 3.385	COCc1cn(nn1)[C@H]2C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)COC

Name:

2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto -non-2-enonic acid;
(2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi danyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

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).