Chemical Components in the PDB

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J2G : Summary

Code

J2G

One-letter code

X

Molecule name

4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
OpenEye OEToolkits 2.0.6 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

Formula

C20 H21 F3 N2 O5 S

Formal charge

0

Molecular weight

458.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O
SMILES CACTVS 3.385 COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O

IUPAC InChI

InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)

IUPAC InChI key

BGLAMEXMBJAJBI-UHFFFAOYSA-N
J2G

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-03

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned



J2G : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 2.573 -3.042 -2.86
2 CAD C C2 N Y N 0 3.851 -0.961 -1.708
3 CAE C C3 N Y N 0 2.804 -1.56 -1.017
4 CAF C C4 N Y N 0 2.433 -1.088 0.237
5 CAI C C5 N Y N 0 -0.799 -0.332 0.06
6 CAJ C C6 N Y N 0 0.047 0.763 -0.029
7 CAK C C7 N Y N 0 -0.479 2.033 -0.18
8 CAM C C8 N Y N 0 4.529 0.099 -1.15
9 CAN C C9 N Y N 0 4.163 0.573 0.113
10 CAO C C10 N Y N 0 3.102 -0.025 0.8
11 CAQ C C11 N Y N 0 -2.18 -0.148 -0.005
12 CAR C C12 N Y N 0 -2.699 1.128 -0.157
13 CAS C C13 N Y N 0 -1.848 2.215 -0.244
14 CAT C C14 N N N 0 -2.415 3.601 -0.408
15 CAV C C15 N N N 0 4.888 1.708 0.715
16 CBA C C16 N N N 0 -3.864 -1.372 -1.126
17 CBB C C17 N N N 0 -4.683 -2.663 -1.058
18 CBC C C18 N N N 0 -3.873 -1.172 1.289
19 CBD C C19 N N N 0 -4.692 -2.457 1.429
20 CBE C C20 N N N 0 -5.572 -2.633 0.188
21 FAL F F1 N N N 0 -3.164 3.662 -1.588
22 FAU F F2 N N N 0 -3.238 3.901 0.683
23 FAX F F3 N N N 0 -1.369 4.528 -0.472
24 NAH N N1 N N N 0 -0.267 -1.619 0.207
25 NAZ N N2 N N N 0 -3.039 -1.25 0.083
26 OAB O O1 N N N 0 2.141 -2.608 -1.569
27 OAC O O2 N N N 0 1.363 -3.248 1.09
28 OAP O O3 N N N 0 0.929 -1.107 2.304
29 OAW O O4 N N N 0 5.903 2.289 0.047
30 OAY O O5 N N N 0 4.568 2.119 1.813
31 SAG S S1 N N N 0 1.104 -1.851 1.106
32 HAB H H1 N N N 0 1.961 -3.884 -3.184
33 HAA H H2 N N N 0 2.47 -2.223 -3.572
34 HAC H H3 N N N 0 3.617 -3.35 -2.809
35 HAD H H4 N N N 0 4.135 -1.331 -2.682
36 HAJ H H5 N N N 0 1.117 0.625 0.022
37 HAK H H6 N N N 0 0.181 2.885 -0.249
38 HAM H H7 N N N 0 5.348 0.558 -1.683
39 HAO H H8 N N N 0 2.816 0.338 1.776
40 HAR H H9 N N N 0 -3.768 1.274 -0.208
41 HBA H H10 N N N 0 -3.22 -1.396 -2.004
42 HBB H H11 N N N 0 -4.538 -0.518 -1.193
43 HBC H H12 N N N 0 -5.307 -2.745 -1.948
44 HBD H H13 N N N 0 -4.01 -3.519 -1.005
45 HBF H H14 N N N 0 -4.547 -0.319 1.211
46 HBE H H15 N N N 0 -3.235 -1.052 2.164
47 HBG H H16 N N N 0 -4.019 -3.31 1.521
48 HBH H H17 N N N 0 -5.322 -2.393 2.316
49 HBJ H H18 N N N 0 -6.272 -1.801 0.117
50 HBI H H19 N N N 0 -6.125 -3.57 0.263
51 HAH H H20 N N N 0 -0.703 -2.375 -0.217
52 H1 H H21 N N N 0 6.348 3.03 0.483



J2G : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAY CAV O C doub 1.22 N N
2 CAV OAW C O sing 1.35 N N
3 CAV CAN C C sing 1.48 N N
4 CAM CAN C C doub 1.4 N Y
5 CAM CAD C C sing 1.38 N Y
6 CAN CAO C C sing 1.4 N Y
7 CAD CAE C C doub 1.39 N Y
8 CAO CAF C C doub 1.38 N Y
9 CAE CAF C C sing 1.39 N Y
10 CAE OAB C O sing 1.36 N N
11 CAA OAB C O sing 1.43 N N
12 CAF SAG C S sing 1.76 N N
13 OAP SAG O S doub 1.42 N N
14 SAG OAC S O doub 1.42 N N
15 SAG NAH S N sing 1.66 N N
16 CAJ CAK C C doub 1.38 N Y
17 CAJ CAI C C sing 1.39 N Y
18 NAH CAI N C sing 1.4 N N
19 CAK CAS C C sing 1.38 N Y
20 CAI CAQ C C doub 1.39 N Y
21 CAS CAT C C sing 1.51 N N
22 CAS CAR C C doub 1.38 N Y
23 FAL CAT F C sing 1.4 N N
24 CAQ CAR C C sing 1.39 N Y
25 CAQ NAZ C N sing 1.4 N N
26 FAU CAT F C sing 1.4 N N
27 CAT FAX C F sing 1.4 N N
28 NAZ CBA N C sing 1.47 N N
29 NAZ CBC N C sing 1.47 N N
30 CBA CBB C C sing 1.53 N N
31 CBC CBD C C sing 1.53 N N
32 CBB CBE C C sing 1.53 N N
33 CBE CBD C C sing 1.53 N N
34 CAA HAB C H sing 1.09 N N
35 CAA HAA C H sing 1.09 N N
36 CAA HAC C H sing 1.09 N N
37 CAD HAD C H sing 1.08 N N
38 CAJ HAJ C H sing 1.08 N N
39 CAK HAK C H sing 1.08 N N
40 CAM HAM C H sing 1.08 N N
41 CAO HAO C H sing 1.08 N N
42 CAR HAR C H sing 1.08 N N
43 CBA HBA C H sing 1.09 N N
44 CBA HBB C H sing 1.09 N N
45 CBB HBC C H sing 1.09 N N
46 CBB HBD C H sing 1.09 N N
47 CBC HBF C H sing 1.09 N N
48 CBC HBE C H sing 1.09 N N
49 CBD HBG C H sing 1.09 N N
50 CBD HBH C H sing 1.09 N N
51 CBE HBJ C H sing 1.09 N N
52 CBE HBI C H sing 1.09 N N
53 NAH HAH N H sing 0.97 N N
54 OAW H1 O H sing 0.97 N N



J2G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J2G 6ea4 Open in New Window Bound ligand 2 1