Chemical Components in the PDB

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PC0 : Summary

Code

PC0

One-letter code

X

Molecule name

1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
OpenEye OEToolkits 1.5.0 3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]-1-(5-methylpyridin-2-yl)thiourea

Formula

C16 H19 F N4 O S

Formal charge

0

Molecular weight

334.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(Nc1ncc(cc1)C)NCCc2nccc(OCC)c2F
SMILES CACTVS 3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F
SMILES OpenEye OEToolkits 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C
Canonical SMILES CACTVS 3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C

IUPAC InChI

InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)

IUPAC InChI key

QOVMZMFNTIUFLU-UHFFFAOYSA-N
PC0

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned