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- ChemComp-0WG: 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0WG
NameName: 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C16H16BrN5O2 / Number of atoms: 40 / Formula weight: 390.235 / Formal charge: 0
Others

4g1f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0WG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G1F
History
Create componentJul 24, 2012
Initial releaseFeb 22, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Brc1ccccc1c3c(c(nc2c3C(=O)N(C(=O)N2C)C)N)CN
CACTVS 3.370CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O
OpenEye OEToolkits 1.7.6CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O
OpenEye OEToolkits 1.7.6CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C16H16BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(9(7-18)13(19)20-14)8-5-3-4-6-10(8)17/h3-6H,7,18H2,1-2H3,(H2,19,20)

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InChIKey

InChI 1.03JGBNONXELAWFNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.66-(aminomethyl)-7-azanyl-5-(2-bromophenyl)-1,3-dimethyl-pyrido[2,3-d]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4g1f:
Crystal Structure of human Dipeptidyl Peptidase IV in complex with a pyridopyrimidinedione analogue

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