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- ChemComp-LIX: N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIX
NameName: N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide

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Chemical information

Composition
Formula: C32H38N6O5S / Number of atoms: 82 / Formula weight: 618.746 / Formal charge: 0
Others

2il2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIX / Model coordinates PDB-ID: 2IL2
History
Create componentOct 4, 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=S(=O)(c2cc1ccccc1cc2)NCCNc5nc(nc(c5c4ccc3OC(C(=O)N(c3c4)CCCOC)(C)C)CC)N
CACTVS 3.341CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC

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SMILES CANONICAL

CACTVS 3.341CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC

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InChI

InChI 1.03InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)

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InChIKey

InChI 1.03RRWBDAPAGFVYPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide
OpenEye OEToolkits 1.5.0N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2il2:
Crystal Structure of Human Renin Complexed with Inhibitor

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