Chemical Components in the PDB

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CFU : Summary

Code

CFU

One-letter code

X

Molecule name

(2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 (2R)-2-[(1R)-1-acetamido-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C10 H14 N2 O4 S

Formal charge

0

Molecular weight

258.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(NC(=O)C)C1SCC(=C(C(=O)O)N1)C
SMILES CACTVS 3.385 CC(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(NC(SC1)C(C=O)NC(=O)C)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C)C(=O)O

IUPAC InChI

InChI=1S/C10H14N2O4S/c1-5-4-17-9(12-8(5)10(15)16)7(3-13)11-6(2)14/h3,7,9,12H,4H2,1-2H3,(H,11,14)(H,15,16)/t7-,9-/m1/s1

IUPAC InChI key

POOBXVPMJBGTRO-VXNVDRBHSA-N
CFU

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-05

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned