Chemical Components in the PDB

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19Q : Summary

Code

19Q

One-letter code

X

Molecule name

2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.7.6 2-cyclopropyl-N-[(2S)-3-methyl-3-oxidanyl-butan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Formula

C15 H20 N4 O2

Formal charge

0

Molecular weight

288.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
SMILES CACTVS 3.370 C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
SMILES OpenEye OEToolkits 1.7.6 CC(C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3

IUPAC InChI

InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1

IUPAC InChI key

ODYYFDDUIDLRBK-QMMMGPOBSA-N
19Q

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-12

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned