Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

65S : Summary

Code

65S

One-letter code

X

Molecule name

3-fluoro-2-oxopropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluoro-2-oxopropanoic acid
OpenEye OEToolkits 2.0.4 3-fluoranyl-2-oxidanylidene-propanoic acid

Formula

C3 H3 F O3

Formal charge

0

Molecular weight

106.053 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C(CF)=O
SMILES CACTVS 3.385 OC(=O)C(=O)CF
SMILES OpenEye OEToolkits 2.0.4 C(C(=O)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)C(=O)CF
Canonical SMILES OpenEye OEToolkits 2.0.4 C(C(=O)C(=O)O)F

IUPAC InChI

InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

IUPAC InChI key

CXABZTLXNODUTD-UHFFFAOYSA-N
65S

wwPDB Information

Atom count

10 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-01

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned



65S : Atoms of Molecule

Total Number of Atoms: 10
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O01 O O1 N N N 0 -2.21 -0.716 0.0
2 C02 C C1 N N N 0 -1.216 0.191 0.0
3 C03 C C2 N N N 0 0.205 -0.26 0.0
4 C04 C C3 N N N 0 1.318 0.756 0.0
5 F05 F F1 N N N 0 2.552 0.096 0.0
6 O06 O O2 N N N 0 0.464 -1.44 0.0
7 O07 O O3 N N N 0 -1.476 1.375 0.0
8 H1 H H1 N N N 0 -3.115 -0.376 0.0
9 H2 H H2 N N N 0 1.24 1.38 -0.89
10 H3 H H3 N N N 0 1.24 1.38 0.89



65S : Chemical Bonds

Total Number of Bonds: 9
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C04 C03 C C sing 1.51 N N
2 C04 F05 C F sing 1.4 N N
3 O06 C03 O C doub 1.21 N N
4 C03 C02 C C sing 1.49 N N
5 C02 O07 C O doub 1.21 N N
6 C02 O01 C O sing 1.35 N N
7 O01 H1 O H sing 0.97 N N
8 C04 H2 C H sing 1.09 N N
9 C04 H3 C H sing 1.09 N N



65S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
65S 5dx6 Open in New Window Bound ligand 1 1