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- ChemComp-I0L: (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0L
NameName: (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

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Chemical information

Composition
Formula: C29H36N4O4 / Number of atoms: 73 / Formula weight: 504.621 / Formal charge: 0
Others

7tbd

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TBD
History
Create componentJan 4, 2022
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / 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 12.01N=C1NC(CC)(CC)CC(=O)N1C1CCOc2ccc(cc21)C(=O)NC1CC(C)(C)Oc2ccccc21
CACTVS 3.385CCC1(CC)CC(=O)N([CH]2CCOc3ccc(cc23)C(=O)N[CH]4CC(C)(C)Oc5ccccc45)C(=N)N1
OpenEye OEToolkits 2.0.7CCC1(CC(=O)N(C(=N)N1)C2CCOc3c2cc(cc3)C(=O)NC4CC(Oc5c4cccc5)(C)C)CC

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SMILES CANONICAL

CACTVS 3.385CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(cc23)C(=O)N[C@H]4CC(C)(C)Oc5ccccc45)C(=N)N1
OpenEye OEToolkits 2.0.7[H]/N=C/1\NC(CC(=O)N1[C@@H]2CCOc3c2cc(cc3)C(=O)N[C@H]4CC(Oc5c4cccc5)(C)C)(CC)CC

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InChI

InChI 1.03InChI=1S/C29H36N4O4/c1-5-29(6-2)17-25(34)33(27(30)32-29)22-13-14-36-23-12-11-18(15-20(22)23)26(35)31-21-16-28(3,4)37-24-10-8-7-9-19(21)24/h7-12,15,21-22H,5-6,13-14,16-17H2,1-4H3,(H2,30,32)(H,31,35)/t21-,22+/m0/s1

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InChIKey

InChI 1.03ZSZSSSHEMYULPX-FCHUYYIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-4-(2-azanylidene-4,4-diethyl-6-oxidanylidene-1,3-diazinan-1-yl)-~{N}-[(4~{S})-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2~{H}-chromene-6-carboxamide

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PDB entries

Showing all 2 items

PDB-7tbc:
Crystal structure of Plasmepsin X from Plasmodium falciparum in complex with WM382

PDB-7tbd:
Crystal structure of Plasmepsin X from Plasmodium vivax in complex with WM382

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