Chemical Components in the PDB

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1DT : Summary

Code

1DT

One-letter code

X

Molecule name

N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.7.6 N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Formula

C18 H18 N4 O2

Formal charge

0

Molecular weight

322.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3c2nc(Oc1ccccc1)cnc2nc3)NC(C)C4CC4
SMILES CACTVS 3.370 C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4
SMILES OpenEye OEToolkits 1.7.6 CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccccc4
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccccc4

IUPAC InChI

InChI=1S/C18H18N4O2/c1-11(12-7-8-12)21-18(23)14-9-19-17-16(14)22-15(10-20-17)24-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,23)/t11-/m0/s1

IUPAC InChI key

TUNBOTWJAARGCJ-NSHDSACASA-N
1DT

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-13

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned