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- ChemComp-TYP: CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR -

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Basic information

EntryDatabase: PDB chemical components / ID: TYP
NameName: cyclo-(L-tyrosine-L-proline) inhibitor
Synonyms: (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE

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Chemical information

Composition
Formula: C14H16N2O3 / Number of atoms: 35 / Formula weight: 260.288 / Formal charge: 0
Others

1w1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TYP / Model coordinates PDB-ID: 1W1Y
History
Create componentJun 24, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3
CACTVS 3.341Oc1ccc(C[CH]2NC(=O)[CH]3CCCN3C2=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2)O

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InChI

InChI 1.03InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

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InChIKey

InChI 1.03LSGOTAXPWMCUCK-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
OpenEye OEToolkits 1.5.0(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

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PDB entries

Showing all 1 items

PDB-1w1y:
Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Tyr-L-Pro) at 1.85 A resolution

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