BioLiP

PDB

BioLiP

PDB CCD ID:

GNA

Number of entries in BioLiP:

Chemical formula:

C12 H22 N4 O7

InChI:

InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1

InChIKey:

DAAUVSVERFXBSX-IHICSVBISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)NC(N)=N
CACTVS 3.341	CC(=O)N[CH]1[CH](C[CH](O[CH]1[CH](O)[CH](O)CO)C(O)=O)NC(N)=N
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(CC(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
ACDLabs 10.04	O=C(O)C1OC(C(O)C(O)CO)C(NC(=O)C)C(NC(=[N@H])N)C1
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)NC(=N)N

Name:

2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC 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).