Chemical Components in the PDB

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1OA : Summary

Code

1OA

One-letter code

X

Molecule name

N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.7.6 N-(4-fluorophenyl)-7-oxidanyl-5-piperidin-4-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C18 H18 F N5 O2

Formal charge

0

Molecular weight

355.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4CCNCC4
SMILES CACTVS 3.370 Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F
Canonical SMILES CACTVS 3.370 Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F

IUPAC InChI

InChI=1S/C18H18FN5O2/c19-12-1-3-13(4-2-12)22-18(26)14-10-21-24-16(25)9-15(23-17(14)24)11-5-7-20-8-6-11/h1-4,9-11,20,25H,5-8H2,(H,22,26)

IUPAC InChI key

SBDJADVTLNKDBC-UHFFFAOYSA-N
1OA

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-09

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned