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- ChemComp-5AP: 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5AP
NameName: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

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Chemical information

Composition
Formula: C19H18Cl2N4O2 / Number of atoms: 45 / Formula weight: 405.278 / Formal charge: 0
Others

1rwq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5AP / Model coordinates PDB-ID: 1RWQ
History
Create componentDec 22, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc3ccc(c1nc(nc(c1CN)N)c2cc(OC)cc(OC)c2)c(Cl)c3
CACTVS 3.341COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)c2nc(c(c(n2)N)CN)c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.341COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)c2nc(c(c(n2)N)CN)c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

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InChIKey

InChI 1.03RCJFINNFYUNFGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
OpenEye OEToolkits 1.5.05-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-1rwq:
Human Dipeptidyl peptidase IV in complex with 5-aminomethyl-6-(2,4-dichloro-phenyl)-2-(3,5-dimethoxy-phenyl)-pyrimidin-4-ylamine

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