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- ChemComp-LGE: methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGE
NameName: methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate

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Chemical information

Composition
Formula: C18H17Cl2N3O3 / Number of atoms: 43 / Formula weight: 394.252 / Formal charge: 0
Others

2jt9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JT9
History
Create componentDec 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationFeb 19, 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 12.01Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CC(=O)OC)C)CN)c(Cl)c3
CACTVS 3.370COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O
OpenEye OEToolkits 1.7.6Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN

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SMILES CANONICAL

CACTVS 3.370COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O
OpenEye OEToolkits 1.7.6Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN

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InChI

InChI 1.03InChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3

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InChIKey

InChI 1.03ZPJLWUGRTVIDEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate
OpenEye OEToolkits 1.7.6methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxidanylidene-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanoate

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PDB entries

Showing all 1 items

PDB-3q0t:
Crystal structure of human dpp-iv in complex withsa-(+)- methyl2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl- 7-oxo-5h-pyrrolo[3,4-b]pyridin-6(7h)-yl)acetate

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