Chemical Components in the PDB

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67H : Summary

Code

67H

One-letter code

X

Molecule name

7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.4 7-[[ethyl-(4-fluorophenyl)amino]methyl]-~{N},2-dimethyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

Formula

C18 H19 F N4 O2 S

Formal charge

0

Molecular weight

374.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)

IUPAC InChI key

QUGAOEHDZBIECQ-UHFFFAOYSA-N
67H

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-11

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned