Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M7D : Summary

Code

M7D

One-letter code

X

Molecule name

N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[(3~{R})-1-azanyl-3-methyl-4~{H}-pyrrolo[1,2-a]pyrazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

Formula

C21 H17 F N6 O

Formal charge

0

Molecular weight

388.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O
SMILES CACTVS 3.385 C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
SMILES OpenEye OEToolkits 2.0.7 CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
Canonical SMILES CACTVS 3.385 C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N

IUPAC InChI

InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1

IUPAC InChI key

FZFJUKOAGOAQFB-NRFANRHFSA-N
M7D

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-26

Last modified at

2019-09-20

Status

Released

Obsoleted

Not Assigned