Chemical Components in the PDB

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589 : Summary

Code

589

One-letter code

X

Molecule name

5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits 1.7.0 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(oxan-4-yl)-1,2,4-triazol-3-one

Formula

C28 H31 N5 O2

Formal charge

0

Molecular weight

469.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6
SMILES CACTVS 3.370 O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
SMILES OpenEye OEToolkits 1.7.0 c1ccc2cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c5)NC6CCCCC6
Canonical SMILES CACTVS 3.370 O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c5)NC6CCCCC6

IUPAC InChI

InChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30)

IUPAC InChI key

YZJYYYWPZRYBLV-UHFFFAOYSA-N
589

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-27

Last modified at

2011-08-12

Status

Released

Obsoleted

Not Assigned