Chemical Components in the PDB

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1FX : Summary

Code

1FX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H21 F N4 O3 S

Formal charge

0

Molecular weight

416.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
SMILES CACTVS 3.370 Fc1ccc2NC(=O)N([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(=O)N(C(=O)N2)C(CC3CCCCC3)C(=O)Nc4nccs4
Canonical SMILES CACTVS 3.370 Fc1ccc2NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(=O)N(C(=O)N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4

IUPAC InChI

InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1

IUPAC InChI key

FWNYYSSFAUKKJU-INIZCTEOSA-N
1FX

wwPDB Information

Atom count

50 (29 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