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- ChemComp-CHQ: CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR -

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Basic information

EntryDatabase: PDB chemical components / ID: CHQ
NameName: cyclo-(L-histidine-L-proline) inhibitor
Synonyms: (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE

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Chemical information

Composition
Formula: C11H14N4O2 / Number of atoms: 31 / Formula weight: 234.254 / Formal charge: 0
Others

1w1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CHQ / Model coordinates PDB-ID: 1W1T
History
Create componentJun 24, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / DrugBank / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C1N3CCCC3C(=O)NC1Cc2cncn2
CACTVS 3.341O=C1N[CH](Cc2[nH]cnc2)C(=O)N3CCC[CH]13
OpenEye OEToolkits 1.5.0c1c([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2

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SMILES CANONICAL

CACTVS 3.341O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@@H]13
OpenEye OEToolkits 1.5.0c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2

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InChI

InChI 1.03InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1

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InChIKey

InChI 1.03NAKUGCPAQTUSBE-IUCAKERBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
OpenEye OEToolkits 1.5.0(3S,8aS)-3-(3H-imidazol-4-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

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PDB entries

Showing all 2 items

PDB-1w1t:
Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(His-L-Pro) at 1.9 A resolution

PDB-3n1a:
Crystal stricture of E145G/Y227F chitinase in complex with cyclo-(L-His-L-Pro) from Bacillus cereus NCTU2

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