Chemical Components in the PDB

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B2 : Summary

Code

B2

One-letter code

X

Molecule name

(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine
OpenEye OEToolkits 1.5.0 (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine

Formula

C12 H10 F N3 S

Formal charge

0

Molecular weight

247.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3c1c(NC(N=C1N)c2sccc2)ccc3
SMILES CACTVS 3.341 NC1=N[CH](Nc2cccc(F)c12)c3sccc3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)F)C(=NC(N2)c3cccs3)N
Canonical SMILES CACTVS 3.341 NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)F)C(=N[C@@H](N2)c3cccs3)N

IUPAC InChI

InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1

IUPAC InChI key

OGKZGPSVQKXXOY-GFCCVEGCSA-N
B2

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned