Chemical Components in the PDB

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7YK : Summary

Code

7YK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(4~{R})-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

Formula

C24 H27 N5 O3

Formal charge

0

Molecular weight

433.503 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

YFHOMYWNYOHHDS-MRXNPFEDSA-N
7YK

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-15

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned