BioLiP

PDB

BioLiP

PDB CCD ID:

49A

Number of entries in BioLiP:

Chemical formula:

C11 H19 N3 O6

InChI:

InChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

InChIKey:

XDWUALXMEIYOQM-UFGQHTETSA-N

SMILES:

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

Name:

4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID

ChEMBL:

CHEMBL141088

ZINC:

ZINC000005884077

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).