Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CRK : Summary

Code

CRK

One-letter code

MYG

Molecule name

4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(E)-{2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-1,5-dihydro-4H-imidazol-4-ylidene}methyl]phenolate
OpenEye OEToolkits 2.0.7 4-[(~{E})-[1-(2-hydroxy-2-oxoethyl)-2-(3-methylsulfanylpropanoyl)-5-oxidanylidene-imidazol-4-ylidene]methyl]phenolate

Formula

C16 H15 N2 O5 S

Formal charge

-1

Molecular weight

347.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC
SMILES CACTVS 3.385 CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC(=O)O
Canonical SMILES CACTVS 3.385 CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O

IUPAC InChI

InChI=1S/C16H16N2O5S/c1-24-7-6-13(20)15-17-12(16(23)18(15)9-14(21)22)8-10-2-4-11(19)5-3-10/h2-5,8,19H,6-7,9H2,1H3,(H,21,22)/p-1/b12-8+

IUPAC InChI key

RFUOIMPCLYYIPW-XYOKQWHBSA-M
CRK

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

MET TYR GLY

Defined at

2004-10-11

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned