Chemical Components in the PDB

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KKM : Summary

Code

KKM

One-letter code

X

Molecule name

7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.6 7-oxidanyl-~{N}-[(2~{S})-1-oxidanylpropan-2-yl]-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C16 H16 N4 O3

Formal charge

0

Molecular weight

312.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)=O)n3
SMILES CACTVS 3.385 C[CH](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3
Canonical SMILES CACTVS 3.385 C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3

IUPAC InChI

InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1

IUPAC InChI key

HXHYZXUIKFXLHE-JTQLQIEISA-N
KKM

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-27

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned