Chemical Components in the PDB

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ORH : Summary

Code

ORH

One-letter code

X

Molecule name

3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

Formula

C19 H20 F3 N5 O2

Formal charge

0

Molecular weight

407.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F
Canonical SMILES CACTVS 3.352 FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2

IUPAC InChI key

HKAVWQNLXOMWLR-UHFFFAOYSA-N
ORH

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned