Chemical Components in the PDB

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1FW : Summary

Code

1FW

One-letter code

X

Molecule name

(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 1.7.6 (2S)-3-cyclohexyl-2-(6-fluoranyl-4-oxidanylidene-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

Formula

C20 H21 F N4 O2 S

Formal charge

0

Molecular weight

400.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
SMILES CACTVS 3.370 Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(=O)N(C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4
Canonical SMILES CACTVS 3.370 Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4

IUPAC InChI

InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1

IUPAC InChI key

HETBALZVBPDEQB-KRWDZBQOSA-N
1FW

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

2013-01-18

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned