BioLiP

PDB

BioLiP

PDB CCD ID:

E3M

Number of entries in BioLiP:

Chemical formula:

C10 H20 N2 O8 S

InChI:

InChI=1S/C10H20N2O8S/c1-4(14)12-8-5(11)2-7(21(17,18)19)20-10(8)9(16)6(15)3-13/h5-10,13,15-16H,2-3,11H2,1H3,(H,12,14)(H,17,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1

InChIKey:

XAZGDFCTWHWJMA-IHICSVBISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)S(=O)(=O)O)N
ACDLabs 12.01	C1(OC(C(C(C1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O
CACTVS 3.385	CC(=O)N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](N)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)O)N

Name:

(1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol;
(1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol

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).