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- ChemComp-R37: 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-I... -

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Basic information

EntryDatabase: PDB chemical components / ID: R37
NameName: 3-amino-N-{4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl}-benzamide

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Chemical information

Composition
Formula: C32H41N3O4 / Number of atoms: 80 / Formula weight: 531.686 / Formal charge: 0
Others

1lf2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R37 / Model coordinates PDB-ID: 1LF2
History
Create componentMay 10, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(c1ccc(N)cc1)NC(CC(C)C)CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3
CACTVS 3.341CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3ccc(cc3)N)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](CC(C)C)NC(=O)c3ccc(cc3)N)O)C

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InChI

InChI 1.03InChI=1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

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InChIKey

InChI 1.03APJAEXGNDLFGPD-AWCRTANDSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide
OpenEye OEToolkits 1.5.04-amino-N-[(4S,6S,7S)-7-[2-(2,6-dimethylphenoxy)ethanoylamino]-6-hydroxy-2-methyl-8-phenyl-octan-4-yl]benzamide

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PDB entries

Showing all 1 items

PDB-1lf2:
CRYSTAL STRUCTURE OF PLASMEPSIN II FROM P FALCIPARUM IN COMPLEX WITH INHIBITOR RS370

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