Chemical Components in the PDB

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ZMR : Summary

Code

ZMR

One-letter code

X

Molecule name

ZANAMIVIR

Synonyms

4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
4-guanidino-Neu5Ac2en
MODIFIED SIALIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S})-3-acetamido-4-carbamimidamido-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2~{H}-pyran- 6-carboxylic acid

Formula

C12 H20 N4 O7

Formal charge

0

Molecular weight

332.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O

IUPAC InChI

InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

IUPAC InChI key

ARAIBEBZBOPLMB-UFGQHTETSA-N
ZMR

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned