Chemical Components in the PDB

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R50 : Summary

Code

R50

One-letter code

X

Molecule name

2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one
OpenEye OEToolkits 2.0.7 2-methyl-1-[3-methyl-4-(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]propan-1-one

Formula

C22 H25 N3 O

Formal charge

0

Molecular weight

347.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
SMILES CACTVS 3.385 CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3
SMILES OpenEye OEToolkits 2.0.7 Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CCN(C4)C)C(=O)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CCN(C4)C)C(=O)C(C)C

IUPAC InChI

InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3

IUPAC InChI key

LCCGCNQOVLMABP-UHFFFAOYSA-N
R50

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-16

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned