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CRK : Summary
Code ![](/pdbe/static/images/help.png)
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CRK
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One-letter code ![](/pdbe/static/images/help.png)
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MYG
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Molecule name ![](/pdbe/static/images/help.png)
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4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C16 H15 N2 O5 S
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Formal charge ![](/pdbe/static/images/help.png)
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-1
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Molecular weight ![](/pdbe/static/images/help.png)
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347.366 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC |
SMILES
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CACTVS |
3.385 |
CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | RFUOIMPCLYYIPW-XYOKQWHBSA-M |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (24 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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MET
TYR
GLY
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Defined at ![](/pdbe/static/images/help.png)
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2004-10-11
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Last modified at ![](/pdbe/static/images/help.png)
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2024-06-28
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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