Chemical Components in the PDB

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AZR : Summary

Code

AZR

One-letter code

X

Molecule name

2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid

Synonyms

AZTREONAM, open form

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
OpenEye OEToolkits 1.7.6 2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(2S,3S)-1-oxidanylidene-3-(sulfoamino)butan-2-yl]amino]ethylidene]amino]oxy-2-methyl-propanoic acid

Formula

C13 H19 N5 O8 S2

Formal charge

0

Molecular weight

437.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)NC(C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c1nc(sc1)N
SMILES CACTVS 3.370 C[CH](N[S](O)(=O)=O)[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c1csc(N)n1)C=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)NS(=O)(=O)O
Canonical SMILES CACTVS 3.370 C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NS(=O)(=O)O

IUPAC InChI

InChI=1S/C13H19N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4-7,18H,1-3H3,(H2,14,16)(H,15,20)(H,21,22)(H,23,24,25)/b17-9-/t6-,7+/m0/s1

IUPAC InChI key

OEVQTUTXOVDNJO-GEEOIBTQSA-N
AZR

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned