Chemical Components in the PDB

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CFA : Summary

Code

CFA

One-letter code

X

Molecule name

(2,4-DICHLOROPHENOXY)ACETIC ACID

Synonyms

2,4-DICHLOROPHENOXYACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2,4-dichlorophenoxy)acetic acid
OpenEye OEToolkits 1.5.0 2-(2,4-dichlorophenoxy)ethanoic acid

Formula

C8 H6 Cl2 O3

Formal charge

0

Molecular weight

221.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(Cl)ccc1OCC(=O)O
SMILES CACTVS 3.341 OC(=O)COc1ccc(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)COc1ccc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)O

IUPAC InChI

InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

IUPAC InChI key

OVSKIKFHRZPJSS-UHFFFAOYSA-N
CFA

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



CFA : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.637 0.0 3.714
2 C2 C C2 N N N 0 0.908 0.0 2.232
3 C1' C C1' N Y N 0 -0.023 0.0010 0.196
4 C2' C C2' N Y N 0 -1.037 -0.0020 -0.751
5 C3' C C3' N Y N 0 -0.722 0.0020 -2.097
6 C4' C C4' N Y N 0 0.601 0.0 -2.499
7 C5' C C5' N Y N 0 1.613 -0.0010 -1.554
8 CL3 CL CL3 N N N 0 -2.698 0.0 -0.248
9 C6' C C6' N Y N 0 1.302 0.0 -0.208
10 O1 O O1 N N N 0 1.659 -0.0010 4.584
11 O2 O O2 N N N 0 -0.501 0.0010 4.12
12 O1' O O1' N N N 0 -0.33 0.0010 1.521
13 CL4 CL CL4 N N N 0 0.995 0.0 -4.19
14 H2C1 H 1H2C N N N 0 1.48 0.889 1.967
15 H2C2 H 2H2C N N N 0 1.478 -0.891 1.967
16 H3' H H3' N N N 0 -1.51 0.0030 -2.836
17 H5' H H5' N N N 0 2.646 -0.0020 -1.87
18 H6' H H6' N N N 0 2.092 -0.0010 0.528
19 H1 H H1 N N N 0 1.485 -0.0010 5.535



CFA : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 O1 C O sing 1.34 N N
3 C1 O2 C O doub 1.21 N N
4 C2 O1' C O sing 1.43 N N
5 C2 H2C1 C H sing 1.09 N N
6 C2 H2C2 C H sing 1.09 N N
7 C1' C2' C C doub 1.39 N Y
8 C1' C6' C C sing 1.39 N Y
9 C1' O1' C O sing 1.36 N N
10 C2' C3' C C sing 1.38 N Y
11 C2' CL3 C CL sing 1.74 N N
12 C3' C4' C C doub 1.38 N Y
13 C3' H3' C H sing 1.08 N N
14 C4' C5' C C sing 1.38 N Y
15 C4' CL4 C CL sing 1.74 N N
16 C5' C6' C C doub 1.38 N Y
17 C5' H5' C H sing 1.08 N N
18 C6' H6' C H sing 1.08 N N
19 O1 H1 O H sing 0.97 N N



CFA : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
CFA 2p1n Open in New Window Bound ligand 2 1
CFA 6d3i Open in New Window Bound ligand 2 1
CFA 6e1q Open in New Window Bound ligand 2 1