2IRL_5SB_?_25
  RCSB PDB12061705573D
Coordinates from PDB:2IRL:?:25 Model:1 without hydrogens
  0  0  0  0  0  0            999 V2000
M  END
>  <InstanceId>
2IRL_5SB_?_25

>  <ChemCompId>
5SB

>  <PdbId>
2IRL

>  <ChainId>
?

>  <ResidueNumber>
25

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
19

>  <ObservedFormula>


>  <Name>
~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide

>  <SystematicName>
~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C14 H12 N4 O

>  <MolecularWeight>
252.271

>  <ModifiedDate>
2016-06-03

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C14H12N4O/c1-9(19)18-13-5-4-11(10-7-16-17-8-10)12-3-2-6-15-14(12)13/h2-8H,1H3,(H,16,17)(H,18,19)

>  <InChIKey>
QUBRUQFHLRIPBK-UHFFFAOYSA-N

>  <SMILES>
CC(=O)Nc1ccc(c2c1nccc2)c3c[nH]nc3

$$$$
