Chemical Components in the PDB

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0F5 : Summary

Code

0F5

One-letter code

X

Molecule name

(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

Formula

C20 H21 N5 O2 S

Formal charge

0

Molecular weight

395.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=C4C(=O)NC(=O)S4
Canonical SMILES CACTVS 3.385 N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4/C(=O)NC(=O)S4

IUPAC InChI

InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15-

IUPAC InChI key

UKPXIONZHWFMAU-MDYDWWASSA-N
0F5

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-04

Last modified at

2020-02-12

Status

Released

Obsoleted

Not Assigned