Chemical Components in the PDB

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1Q1 : Summary

Code

1Q1

One-letter code

X

Molecule name

1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
OpenEye OEToolkits 1.7.6 1-[(5S)-3-(3-fluoranyl-4-oxidanyl-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one

Formula

C12 H12 F N O3

Formal charge

0

Molecular weight

237.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C
SMILES CACTVS 3.370 CC(=O)C[CH]1CC(=NO1)c2ccc(O)c(F)c2
SMILES OpenEye OEToolkits 1.7.6 CC(=O)CC1CC(=NO1)c2ccc(c(c2)F)O
Canonical SMILES CACTVS 3.370 CC(=O)C[C@@H]1CC(=NO1)c2ccc(O)c(F)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)C[C@@H]1CC(=NO1)c2ccc(c(c2)F)O

IUPAC InChI

InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1

IUPAC InChI key

LDIXQWIEGSUIMD-SECBINFHSA-N
1Q1

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned