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- ChemComp-PVQ: (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: PVQ
NameName: (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione
Synonyms: (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-6,7-dihydro-5~{H}-pyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid

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Chemical information

Composition
Formula: C9H12N4O4 / Number of atoms: 29 / Formula weight: 240.216 / Formal charge: 0
Others

6yk3

Type: non-polymer / PDB classification: HETAIN / Three letter code: PVQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YK3
History
Create componentApr 28, 2020
Initial releaseJun 3, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[CH](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O
OpenEye OEToolkits 2.0.7C1C2=C(CN1)N(C(=O)NC2=O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O
OpenEye OEToolkits 2.0.7C1C2=C(CN1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C9H12N4O4/c10-5(8(15)16)3-13-6-2-11-1-4(6)7(14)12-9(13)17/h5,11H,1-3,10H2,(H,15,16)(H,12,14,17)/t5-/m0/s1

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InChIKey

InChI 1.03PGFCMMRTCMWFGC-YFKPBYRVSA-N

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PDB entries

Showing all 1 items

PDB-6yk3:
Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound ( S) - 1- [2'-Amino-2'-carboxyethyl]-5 ,7- dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 1.20A

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