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- ChemComp-MP2: N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE -

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Basic information

EntryDatabase: PDB chemical components / ID: MP2
NameName: N-[(benzyloxy)carbonyl]-L-cysteinylglycine / Synonyms: N-CARBOBENZOXY-CYSTEINYL-GLYCINE

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Chemical information

Composition
Formula: C13H16N2O5S / Number of atoms: 37 / Formula weight: 312.342 / Formal charge: 0
Others

2fu9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MP2 / Model coordinates PDB-ID: 2FU9
History
Create componentFeb 2, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS
CACTVS 3.341OC(=O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03DHTSUHYTYUXMOL-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(benzyloxy)carbonyl]-L-cysteinylglycine
OpenEye OEToolkits 1.5.02-[[(2R)-2-phenylmethoxycarbonylamino-3-sulfanyl-propanoyl]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-2fu9:
Zinc-beta-lactamase L1 from stenotrophomonas maltophilia (mp2 inhibitor complex)

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