Chemical Components in the PDB

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50Q : Summary

Code

50Q

One-letter code

X

Molecule name

5-(3,4-dichloro-phenoxy)-benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,4-dichlorophenoxy)benzene-1,3-diol
OpenEye OEToolkits 1.9.2 5-[3,4-bis(chloranyl)phenoxy]benzene-1,3-diol

Formula

C12 H8 Cl2 O3

Formal charge

0

Molecular weight

271.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl
SMILES CACTVS 3.385 Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl
Canonical SMILES CACTVS 3.385 Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl

IUPAC InChI

InChI=1S/C12H8Cl2O3/c13-11-2-1-9(6-12(11)14)17-10-4-7(15)3-8(16)5-10/h1-6,15-16H

IUPAC InChI key

MACRIRNSUBEWEK-UHFFFAOYSA-N
50Q

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



50Q : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 2.801 -1.764 0.0020
2 C13 C C13 N Y N 0 1.92 0.467 0.0010
3 C15 C C15 N Y N 0 0.634 -0.039 0.0050
4 O05 O O05 N N N 0 -3.966 0.747 -2.385
5 C04 C C04 N Y N 0 -3.45 0.313 -1.205
6 C03 C C03 N Y N 0 -3.981 0.768 -0.0070
7 C02 C C02 N Y N 0 -3.455 0.324 1.197
8 O01 O O01 N N N 0 -3.975 0.77 2.371
9 C19 C C19 N Y N 0 -2.399 -0.575 1.204
10 C09 C C09 N Y N 0 1.517 -2.273 0.0060
11 C11 C C11 N Y N 0 3.004 -0.395 0.0
12 C16 C C16 N Y N 0 0.43 -1.411 0.0080
13 CL6 CL CL6 N N N 0 4.619 0.242 -0.0050
14 O17 O O17 N N N 0 -0.834 -1.911 0.013
15 CL5 CL CL5 N N N 0 2.177 2.184 -0.0020
16 C18 C C18 N Y N 0 -1.869 -1.03 0.0060
17 C06 C C06 N Y N 0 -2.398 -0.59 -1.198
18 H10 H H10 N N N 0 3.648 -2.434 0.0060
19 H09 H H09 N N N 0 1.36 -3.341 0.0080
20 H15 H H15 N N N 0 -0.212 0.633 0.0060
21 H01 H H01 N N N 0 -4.698 0.226 2.713
22 H03 H H03 N N N 0 -4.803 1.468 -0.012
23 H19 H H19 N N N 0 -1.99 -0.92 2.142
24 H05 H H05 N N N 0 -4.69 0.202 -2.722
25 H06 H H06 N N N 0 -1.987 -0.948 -2.131



50Q : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C09 C C sing 1.38 N Y
2 C10 C11 C C doub 1.38 N Y
3 C13 C15 C C doub 1.38 N Y
4 C13 C11 C C sing 1.38 N Y
5 C13 CL5 C CL sing 1.74 N N
6 C15 C16 C C sing 1.39 N Y
7 O01 C02 O C sing 1.36 N N
8 C02 C03 C C doub 1.39 N Y
9 C02 C19 C C sing 1.39 N Y
10 C03 C04 C C sing 1.39 N Y
11 C04 O05 C O sing 1.36 N N
12 C04 C06 C C doub 1.39 N Y
13 C06 C18 C C sing 1.39 N Y
14 C09 C16 C C doub 1.39 N Y
15 C11 CL6 C CL sing 1.74 N N
16 C16 O17 C O sing 1.36 N N
17 O17 C18 O C sing 1.36 N N
18 C18 C19 C C doub 1.39 N Y
19 C10 H10 C H sing 1.08 N N
20 C09 H09 C H sing 1.08 N N
21 C15 H15 C H sing 1.08 N N
22 O01 H01 O H sing 0.97 N N
23 C03 H03 C H sing 1.08 N N
24 C19 H19 C H sing 1.08 N N
25 O05 H05 O H sing 0.97 N N
26 C06 H06 C H sing 1.08 N N



50Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
50Q 4bqg Open in New Window Bound ligand 1 1