Chemical Components in the PDB

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1JF : Summary

Code

1JF

One-letter code

X

Molecule name

4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 4-chloranyl-2-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]benzoic acid

Formula

C13 H7 Cl4 N O4 S

Formal charge

0

Molecular weight

415.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)

IUPAC InChI key

DBDDOCJSWVIZAN-UHFFFAOYSA-N
1JF

wwPDB Information

Atom count

30 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-15

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



1JF : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.868 -1.093 -0.525
2 C11 C C11 N Y N 0 2.098 0.257 0.079
3 C12 C C12 N Y N 0 3.406 0.713 0.31
4 C13 C C13 N Y N 0 3.633 2.072 0.545
5 C14 C C14 N Y N 0 2.576 2.954 0.549
6 C15 C C15 N Y N 0 1.284 2.502 0.321
7 C16 C C16 N Y N 0 1.044 1.163 0.081
8 C2 C C2 N Y N 0 -1.285 -1.668 0.662
9 C20 C C20 N N N 0 4.532 -0.236 0.305
10 C3 C C3 N Y N 0 -2.499 -1.308 1.217
11 C4 C C4 N Y N 0 -3.297 -0.372 0.585
12 C5 C C5 N Y N 0 -2.88 0.204 -0.603
13 C6 C C6 N Y N 0 -1.665 -0.158 -1.157
14 CL1 CL CL17 N N N 0 -0.282 -2.843 1.456
15 CL2 CL CL18 N N N 0 -4.822 0.081 1.281
16 CL3 CL CL19 N N N 0 -3.882 1.379 -1.397
17 CL4 CL CL23 N N N 0 -0.039 3.626 0.33
18 H1 H H1 N N N 0 -2.824 -1.758 2.144
19 H2 H H2 N N N 0 -1.34 0.291 -2.084
20 H3 H H3 N N N 0 2.382 -1.763 0.306
21 H4 H H4 N N N 0 4.636 2.43 0.724
22 H5 H H5 N N N 0 2.753 4.004 0.731
23 H6 H H6 N N N 0 0.036 0.818 -0.096
24 H7 H H7 N N N 0 6.492 -0.454 0.514
25 N10 N N10 N N N 0 1.859 -1.09 -0.157
26 O21 O O21 N N N 0 5.786 0.206 0.527
27 O22 O O22 N N N 0 4.331 -1.417 0.1
28 O8 O O8 N N N 0 0.705 -2.968 -1.266
29 O9 O O9 N N N 0 0.853 -0.737 -2.382
30 S7 S S7 N N N 0 0.682 -1.548 -1.228



1JF : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C13 C C doub 1.3766587 N Y
2 C14 C15 C C sing 1.3876426 N Y
3 CL4 C15 CL C sing 1.7360259 N N
4 C13 C12 C C sing 1.397725 N Y
5 C15 C16 C C doub 1.3813475 N Y
6 C12 C20 C C sing 1.4725834 N N
7 C12 C11 C C doub 1.4043365 N Y
8 C16 C11 C C sing 1.3898762 N Y
9 C20 O22 C O doub 1.2153958 N N
10 C20 O21 C O sing 1.3480222 N N
11 C11 N10 C N sing 1.3882457 N N
12 N10 S7 N S sing 1.655939 N N
13 O8 S7 O S doub 1.4206946 N N
14 S7 C1 S C sing 1.7617418 N N
15 S7 O9 S O doub 1.4208019 N N
16 C1 C6 C C doub 1.3816143 N Y
17 C1 C2 C C sing 1.3832871 N Y
18 C6 C5 C C sing 1.3835407 N Y
19 CL1 C2 CL C sing 1.7369715 N N
20 C2 C3 C C doub 1.3825415 N Y
21 C5 CL3 C CL sing 1.7363943 N N
22 C5 C4 C C doub 1.384561 N Y
23 C3 C4 C C sing 1.382868 N Y
24 C4 CL2 C CL sing 1.7364476 N N
25 C3 H1 C H sing 1.0804878 N N
26 C6 H2 C H sing 1.0800718 N N
27 N10 H3 N H sing 0.96996236 N N
28 C13 H4 C H sing 1.0799139 N N
29 C14 H5 C H sing 1.080256 N N
30 C16 H6 C H sing 1.0800084 N N
31 O21 H7 O H sing 0.9665428 N N



1JF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1JF 4j04 Open in New Window Bound ligand 3 1