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- ChemComp-7YK: N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YK
NameName: N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C24H27N5O3 / Number of atoms: 59 / Formula weight: 433.503 / Formal charge: 0
Others

7ppe

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7YK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PPE
History
Create componentSep 15, 2021
Initial releaseJun 15, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
OpenEye OEToolkits 2.0.7CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5

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InChI

InChI 1.06InChI=1S/C24H27N5O3/c1-16-12-22(30)29(21-7-10-32-11-8-21)27-23(16)17-2-4-20(5-3-17)26-24(31)28-14-18-6-9-25-13-19(18)15-28/h2-6,9,13,16,21H,7-8,10-12,14-15H2,1H3,(H,26,31)/t16-/m1/s1

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InChIKey

InChI 1.06YFHOMYWNYOHHDS-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-7ppe:
CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 1

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