Chemical Components in the PDB

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1OB : Summary

Code

1OB

One-letter code

X

Molecule name

5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.7.6 5-[(4-cyanophenyl)methyl]-N-(4-fluorophenyl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C21 H14 F N5 O2

Formal charge

0

Molecular weight

387.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4
SMILES CACTVS 3.370 Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N
Canonical SMILES CACTVS 3.370 Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N

IUPAC InChI

InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)

IUPAC InChI key

GVDYBVYAFKPQRT-UHFFFAOYSA-N
1OB

wwPDB Information

Atom count

43 (29 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