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- ChemComp-QRP: (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: QRP
NameName: (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Synonyms: Brevianamide F; cyclo-L-Trp-L-Pro

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Chemical information

Composition
Formula: C16H17N3O2 / Number of atoms: 38 / Formula weight: 283.325 / Formal charge: 0
Others

3o2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QRP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O2K
History
Create componentJul 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01O=C1N4C(C(=O)NC1Cc3c2ccccc2nc3)CCC4
CACTVS 3.370O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N4CCC[CH]14
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3

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SMILES CANONICAL

CACTVS 3.370O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@@H]14
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

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InChI

InChI 1.03InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1

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InChIKey

InChI 1.03RYFZBPVMVYTEKZ-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
OpenEye OEToolkits 1.7.0(3S,8aS)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

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