BioLiP

PDB

BioLiP

PDB CCD ID:

Y8W

Number of entries in BioLiP:

Chemical formula:

C12 H21 N O9

InChI:

InChI=1S/C12H21NO9/c1-2-8(18)13-9(5(15)3-6(16)12(21)22)11(20)10(19)7(17)4-14/h5,7,9-11,14-15,17,19-20H,2-4H2,1H3,(H,13,18)(H,21,22)/t5-,7+,9+,10+,11+/m0/s1

InChIKey:

GWCTWNPFMJSTMF-GGYVPPMGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 3.1.0.0	CCC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385	CCC(=O)N[CH]([CH](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 3.1.0.0	CCC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O
ACDLabs 14.52	OC(C(NC(=O)CC)C(O)CC(=O)C(=O)O)C(O)C(O)CO

Name:

3,5-dideoxy-5-propanamido-D-glycero-D-galacto-non-2-ulosonic 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).