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- ChemComp-I0I: 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0I
NameName: 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide

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Chemical information

Composition
Formula: C30H34N4O2 / Number of atoms: 70 / Formula weight: 482.617 / Formal charge: 0
Others

7tbe

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TBE
History
Create componentJan 4, 2022
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(C)(CC1=O)C(C)C)c1ccccc1
CACTVS 3.385CC(C)[C]1(C)CC(=O)N([CH](c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4)C(=N)N1
OpenEye OEToolkits 2.0.7CC(C)C1(CC(=O)N(C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1
OpenEye OEToolkits 2.0.7[H]/N=C/1\N[C@](CC(=O)N1[C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)(C)C(C)C

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InChI

InChI 1.03InChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27+,30-/m0/s1

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InChIKey

InChI 1.03GYWZRASVOLJLOW-HAALKUMUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
OpenEye OEToolkits 2.0.73-[(~{R})-[(4~{S})-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]-phenyl-methyl]-~{N}-[(1~{S})-1-phenylethyl]benzamide

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PDB entries

Showing all 1 items

PDB-7tbe:
Crystal structure of Plasmepsin X from Plasmodium vivax in complex with WM4

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