Chemical Components in the PDB

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933 : Summary

Code

933

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H22 N4 O

Formal charge

0

Molecular weight

286.372 Da

SMILES

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

IUPAC InChI

InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1

IUPAC InChI key

YCFLEMHGWPQDSP-VIFPVBQESA-N
933

wwPDB Information

Atom count

43 (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