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- ChemComp-5IG: 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IG
NameName: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one

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Chemical information

Composition
Formula: C20H27N5O3 / Number of atoms: 55 / Formula weight: 385.46 / Formal charge: 0
Others

2g1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5IG / Model coordinates PDB-ID: 2G1Y
History
Create componentFeb 21, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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 10.04O=C1N(c3c(OC1(C)C)ccc(c2c(nc(nc2N)N)CC)c3)CCCOC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCCOC)c3c2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCCOC

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SMILES CANONICAL

CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCCOC)c3c2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCCOC

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InChI

InChI 1.03InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)

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InChIKey

InChI 1.03WPAPODFGOZXFLG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.5.06-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

PDB-2g1y:
Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring

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