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- ChemComp-ALJ: CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ALJ
NameName: cyclo-(L-arginine-L-proline) inhibitor
Synonyms: N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE

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Chemical information

Composition
Formula: C11H19N5O2 / Number of atoms: 37 / Formula weight: 253.301 / Formal charge: 0
Others

1w1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ALJ / Model coordinates PDB-ID: 1W1V
History
Create componentJun 24, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / NMRShiftDB / 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=C1N2C(C(=O)NC1CCC/N=C(\N)N)CCC2
CACTVS 3.341NC(N)=NCCC[CH]1NC(=O)[CH]2CCCN2C1=O
OpenEye OEToolkits 1.5.0C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N

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SMILES CANONICAL

CACTVS 3.341NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
OpenEye OEToolkits 1.5.0C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N

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InChI

InChI 1.03InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1

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InChIKey

InChI 1.03ZRJHYOXNWCMGMW-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine
OpenEye OEToolkits 1.5.02-[3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-d]pyrazin-3-yl]propyl]guanidine

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PDB entries

Showing all 1 items

PDB-1w1v:
Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Arg-L-Pro) at 1.85 A resolution

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