Chemical Components in the PDB

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CEW : Summary

Code

CEW

One-letter code

X

Molecule name

(2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-[(1R)-1-{[(2E)-2-[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl]-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[(1R)-1-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxo-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C14 H19 N5 O5 S2

Formal charge

0

Molecular weight

401.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(NC(=O)\C(=N\OC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C
SMILES CACTVS 3.341 CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O)C2=CS[CH](N)N2
SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOC)C2=CSC(N2)N)C(=O)O
Canonical SMILES CACTVS 3.341 CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O)C2=CS[C@H](N)N2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CSC(N2)N)C(=O)O

IUPAC InChI

InChI=1S/C14H19N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12,14,17-18H,4,15H2,1-2H3,(H,16,21)(H,22,23)/b19-10+/t7-,12-,14?/m1/s1

IUPAC InChI key

FAPGDVXEBFTUCY-VMCWCDDNSA-N
CEW

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned