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- ChemComp-VDH: N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: VDH
NameName: N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
Synonyms: N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C20H22N6O3 / Number of atoms: 51 / Formula weight: 394.427 / Formal charge: 0
Others

7ogi

Type: non-polymer / PDB classification: HETAIN / Three letter code: VDH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OGI
History
Create componentMay 6, 2021
Initial releaseJun 1, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)ccc2NCCC1=O
OpenEye OEToolkits 2.0.7CCN1Cc2cc(ccc2NCCC1=O)NC(=O)C3=C(N4C(=CC(=O)N4)N=C3)C

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SMILES CANONICAL

CACTVS 3.385CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)ccc2NCCC1=O
OpenEye OEToolkits 2.0.7CCN1Cc2cc(ccc2NCCC1=O)NC(=O)C3=C(N4C(=CC(=O)N4)N=C3)C

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InChI

InChI 1.03InChI=1S/C20H22N6O3/c1-3-25-11-13-8-14(4-5-16(13)21-7-6-19(25)28)23-20(29)15-10-22-17-9-18(27)24-26(17)12(15)2/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,23,29)(H,24,27)

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InChIKey

InChI 1.03OCCBDBRLOQJNFE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ogi:
Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

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