Chemical Components in the PDB

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M5D : Summary

Code

M5D

One-letter code

X

Molecule name

5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
OpenEye OEToolkits 2.0.7 5-[(3~{R})-3-methyl-4-[(1~{R},2~{R})-2-methylcyclopropyl]carbonyl-piperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile

Formula

C19 H23 N7 O

Formal charge

0

Molecular weight

365.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4
SMILES CACTVS 3.385 C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
SMILES OpenEye OEToolkits 2.0.7 CC1CC1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C#N
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N

IUPAC InChI

InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1

IUPAC InChI key

GXEXIUKEWXZCEF-UMVBOHGHSA-N
M5D

wwPDB Information

Atom count

50 (27 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

2019-12-06

Status

Released

Obsoleted

Not Assigned