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- ChemComp-3IG: N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IG
NameName: N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide

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Chemical information

Composition
Formula: C20H26N6O3 / Number of atoms: 55 / Formula weight: 398.459 / Formal charge: 0
Others

2g1r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3IG / Model coordinates PDB-ID: 2G1R
History
Create componentFeb 21, 2006
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 10.04O=C(NCCN1c3c(OC(C1=O)(C)C)ccc(c2c(nc(nc2N)N)CC)c3)C
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCNC(=O)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

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InChIKey

InChI 1.03GBXSOZDYCSBLQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide
OpenEye OEToolkits 1.5.0N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-2g1r:
Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring

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