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- ChemComp-KXB: 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methy... -

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Basic information

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

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Chemical information

Composition
Formula: C18H19Cl2N3O2 / Number of atoms: 44 / Formula weight: 380.268 / Formal charge: 0
Others

3sww

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KXB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SWW
History
Create componentJul 21, 2011
Modify formulaOct 16, 2011
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)CCOC)C)CN)c(Cl)c3
CACTVS 3.370COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O
OpenEye OEToolkits 1.7.2Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3ccc(cc3Cl)Cl)CN

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SMILES CANONICAL

CACTVS 3.370COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O
OpenEye OEToolkits 1.7.2Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3ccc(cc3Cl)Cl)CN

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InChI

InChI 1.03InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-15(12)20)14-9-23(5-6-25-2)18(24)17(14)22-10/h3-4,7H,5-6,8-9,21H2,1-2H3

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InChIKey

InChI 1.03CLNAIMPDNPYUGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
OpenEye OEToolkits 1.7.23-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

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PDB entries

Showing all 1 items

PDB-3sww:
Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one

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