BioLiP

PDB

BioLiP

PDB CCD ID:

NXD

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3 O10

InChI:

InChI=1S/C14H23N3O10/c1-5(18)17-8-6(19)3-14(26-2,13(24)25)27-10(8)9(21)7(20)4-16-12(23)11(15)22/h6-10,19-21H,3-4H2,1-2H3,(H2,15,22)(H,16,23)(H,17,18)(H,24,25)/t6-,7+,8+,9+,10+,14+/m0/s1

InChIKey:

KJWFCLCEUZUZFP-BYBVIHBISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)C(N)=O)C(O)=O
ACDLabs 10.04	O=C(N)C(=O)NCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(CC(OC1C(C(CNC(=O)C(=O)N)O)O)(C(=O)O)OC)O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)C(=O)N)O)O)(C(=O)O)OC)O
CACTVS 3.341	CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)C(N)=O)C(O)=O

Name:

methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5,9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDONIC ACID;
ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC;
OXAMIDO-NEU5AC;
methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-galacto-non-2-ulosidonic acid

ChEMBL:

CHEMBL1234863

ZINC:

ZINC000038191920

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).