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- ChemComp-IVS: 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVS
NameName: 3-hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester

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Chemical information

Composition
Formula: C25H47N3O6 / Number of atoms: 81 / Formula weight: 485.657 / Formal charge: 0
Others

1me6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IVS / Model coordinates PDB-ID: 1ME6
History
Create componentSep 4, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / Nikkaji / 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=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C
CACTVS 3.341CCOC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O

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InChI

InChI 1.03InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1

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InChIKey

InChI 1.03SMVMSLPPAGGLDL-ZZTDLJEGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide
OpenEye OEToolkits 1.5.0ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate

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PDB entries

Showing all 1 items

PDB-1me6:
CRYSTAL STRUCTURE OF PLASMEPSIN II, AN ASPARTYL PROTEASE FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH A STATINE-BASED INHIBITOR

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