Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J97 : Summary

Code

J97

One-letter code

X

Molecule name

3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
OpenEye OEToolkits 2.0.6 3-[[4-[2,6-bis(chloranyl)phenyl]sulfanyl-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid

Formula

C20 H11 Cl2 F3 N2 O4 S

Formal charge

0

Molecular weight

503.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(SC1=C(C(=O)NC(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(Cl)cccc3Cl
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)

IUPAC InChI key

HFBGFWJURBVNFD-UHFFFAOYSA-N
J97

wwPDB Information

Atom count

43 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-23

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned



J97 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N Y N 0 -2.666 -1.902 0.274
2 C01 C C2 N N N 0 -1.005 0.225 0.327
3 C02 C C3 N N N 0 0.228 0.799 -0.036
4 C03 C C4 N N N 0 1.47 0.027 0.064
5 C04 C C5 N N N 0 0.245 2.136 -0.498
6 C07 C C6 N N N 0 -2.094 2.276 -0.234
7 C08 C C7 N N N 0 -2.172 1.004 0.214
8 C09 C C8 N N N 0 -3.353 3.096 -0.348
9 C17 C C9 N Y N 0 3.822 -0.159 -0.236
10 C18 C C10 N Y N 0 5.01 0.532 -0.05
11 C19 C C11 N Y N 0 6.201 -0.172 0.123
12 C20 C C12 N Y N 0 6.19 -1.569 0.107
13 C21 C C13 N Y N 0 5.003 -2.247 -0.079
14 C22 C C14 N Y N 0 3.822 -1.548 -0.25
15 C23 C C15 N N N 0 7.471 0.557 0.322
16 C26 C C16 N Y N 0 -2.763 -2.578 -0.937
17 C27 C C17 N Y N 0 -4.004 -2.941 -1.427
18 C28 C C18 N Y N 0 -5.148 -2.63 -0.715
19 C29 C C19 N Y N 0 -5.056 -1.957 0.49
20 C30 C C20 N Y N 0 -3.818 -1.597 0.989
21 F10 F F1 N N N 0 -3.532 3.492 -1.678
22 F11 F F2 N N N 0 -4.448 2.329 0.062
23 F12 F F3 N N N 0 -3.246 4.23 0.465
24 N06 N N1 N N N 0 -0.904 2.831 -0.584
25 N15 N N2 N N N 0 2.624 0.543 -0.404
26 O05 O O1 N N N 0 1.3 2.658 -0.818
27 O16 O O2 N N N 0 1.459 -1.081 0.569
28 O24 O O3 N N N 0 8.621 -0.126 0.488
29 O25 O O4 N N N 0 7.479 1.771 0.335
30 S13 S S1 N N N 0 -1.087 -1.438 0.903
31 CL1 CL CL1 N N N 0 -3.704 -0.752 2.502
32 CL2 CL CL2 N N N 0 -1.327 -2.968 -1.832
33 H2 H H2 N N N 0 -3.129 0.585 0.486
34 H3 H H3 N N N 0 5.012 1.612 -0.039
35 H4 H H4 N N N 0 7.111 -2.118 0.24
36 H5 H H5 N N N 0 4.996 -3.327 -0.091
37 H6 H H6 N N N 0 2.896 -2.085 -0.395
38 H7 H H7 N N N 0 -4.08 -3.466 -2.367
39 H8 H H8 N N N 0 -6.116 -2.911 -1.102
40 H9 H H9 N N N 0 -5.951 -1.717 1.043
41 H10 H H10 N N N 0 2.623 1.4 -0.857
42 H11 H H11 N N N 0 9.426 0.395 0.614
43 H1 H H1 N N N 0 -0.882 3.747 -0.902



J97 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 C29 C C doub 1.38 N Y
2 C28 C27 C C sing 1.38 N Y
3 C29 C30 C C sing 1.38 N Y
4 C27 C26 C C doub 1.38 N Y
5 C30 CL1 C CL sing 1.74 N N
6 C30 C14 C C doub 1.39 N Y
7 F12 C09 F C sing 1.4 N N
8 C26 C14 C C sing 1.39 N Y
9 C26 CL2 C CL sing 1.74 N N
10 C14 S13 C S sing 1.76 N N
11 F10 C09 F C sing 1.4 N N
12 C09 F11 C F sing 1.4 N N
13 C09 C07 C C sing 1.51 N N
14 C08 C07 C C doub 1.35 N N
15 C08 C01 C C sing 1.41 N N
16 C07 N06 C N sing 1.36 N N
17 S13 C01 S C sing 1.76 N N
18 C01 C02 C C doub 1.41 N N
19 N06 C04 N C sing 1.35 N N
20 C02 C04 C C sing 1.41 N N
21 C02 C03 C C sing 1.47 N N
22 C04 O05 C O doub 1.22 N N
23 O16 C03 O C doub 1.22 N N
24 C03 N15 C N sing 1.35 N N
25 N15 C17 N C sing 1.4 N N
26 C17 C22 C C doub 1.39 N Y
27 C17 C18 C C sing 1.39 N Y
28 C22 C21 C C sing 1.38 N Y
29 C18 C19 C C doub 1.39 N Y
30 C21 C20 C C doub 1.38 N Y
31 C19 C20 C C sing 1.4 N Y
32 C19 C23 C C sing 1.48 N N
33 C23 O25 C O doub 1.21 N N
34 C23 O24 C O sing 1.35 N N
35 C08 H2 C H sing 1.08 N N
36 C18 H3 C H sing 1.08 N N
37 C20 H4 C H sing 1.08 N N
38 C21 H5 C H sing 1.08 N N
39 C22 H6 C H sing 1.08 N N
40 C27 H7 C H sing 1.08 N N
41 C28 H8 C H sing 1.08 N N
42 C29 H9 C H sing 1.08 N N
43 N15 H10 N H sing 0.97 N N
44 O24 H11 O H sing 0.97 N N
45 N06 H1 N H sing 0.97 N N



J97 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J97 6m91 Open in New Window Bound ligand 1 1