BioLiP

PDB

BioLiP

PDB CCD ID:

ZGE

Number of entries in BioLiP:

Chemical formula:

C12 H19 F N4 O7

InChI:

InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1

InChIKey:

UCGICVWHWQNCDB-NSNFAWTCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](NC(N)=N)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)F
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)F)NC(=N)N
CACTVS 3.385	CC(=O)N[CH]1[CH](NC(N)=N)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)F
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\N[C@@H]1[C@H]([C@@H](OC(=C1F)C(=O)O)[C@@H]([C@@H](CO)O)O)NC(=O)C
ACDLabs 12.01	O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O

Name:

5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid;
(2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb oxylic acid

ZINC:

ZINC000095920502

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).