Chemical Components in the PDB

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T6O : Summary

Code

T6O

One-letter code

X

Molecule name

aztreonam

Synonyms

2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid

Formula

C13 H17 N5 O8 S2

Formal charge

0

Molecular weight

435.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)C(=O)N1[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N
Canonical SMILES CACTVS 3.385 C[C@@H]1[C@@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N

IUPAC InChI

InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7-/m1/s1

IUPAC InChI key

WZPBZJONDBGPKJ-IYSWYEEDSA-N
T6O

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-21

Last modified at

2023-05-15

Status

Released

Obsoleted

Not Assigned