Chemical Components in the PDB

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6LU : Summary

Code

6LU

One-letter code

X

Molecule name

4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.4 1-(3,5-dimethylphenyl)-3-(4-sulfamoylphenyl)urea

Formula

C15 H17 N3 O3 S

Formal charge

0

Molecular weight

319.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N)cc2
SMILES CACTVS 3.385 Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C15H17N3O3S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)

IUPAC InChI key

SPEYBQKWONGMOH-UHFFFAOYSA-N
6LU

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-03

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned



6LU : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAR C C1 N N N 0 4.673 3.027 -0.82
2 CAN C C2 N Y N 0 4.729 1.579 -0.406
3 CAO C C3 N Y N 0 3.622 0.77 -0.572
4 CAM C C4 N Y N 0 5.892 1.06 0.135
5 CAL C C5 N Y N 0 5.95 -0.27 0.51
6 CAS C C6 N N N 0 7.22 -0.832 1.094
7 CAK C C7 N Y N 0 4.846 -1.084 0.347
8 CAJ C C8 N Y N 0 3.676 -0.564 -0.191
9 NAI N N1 N N N 0 2.556 -1.387 -0.358
10 CAH C C9 N N N 0 1.318 -0.882 -0.185
11 OAP O O1 N N N 0 1.17 0.305 0.033
12 NAG N N2 N N N 0 0.244 -1.694 -0.253
13 CAF C C10 N Y N 0 -1.046 -1.157 -0.17
14 CAE C C11 N Y N 0 -2.081 -1.717 -0.907
15 CAD C C12 N Y N 0 -3.353 -1.184 -0.822
16 CAC C C13 N Y N 0 -3.595 -0.095 -0.006
17 SAQ S S1 N N N 0 -5.219 0.582 0.098
18 OAT O O2 N N N 0 -5.065 1.931 0.516
19 OAU O O3 N N N 0 -5.886 0.211 -1.1
20 NAV N N3 N N N 0 -5.999 -0.204 1.33
21 CAB C C14 N Y N 0 -2.566 0.465 0.729
22 CAA C C15 N Y N 0 -1.293 -0.066 0.653
23 H1 H H1 N N N 0 4.331 3.631 0.02
24 H2 H H2 N N N 0 5.666 3.357 -1.125
25 H3 H H3 N N N 0 3.98 3.139 -1.654
26 H4 H H4 N N N 0 2.716 1.175 -0.998
27 H5 H H5 N N N 0 6.756 1.694 0.264
28 H6 H H6 N N N 0 7.85 -1.217 0.292
29 H7 H H7 N N N 0 7.753 -0.046 1.63
30 H8 H H8 N N N 0 6.976 -1.64 1.784
31 H9 H H9 N N N 0 4.892 -2.122 0.64
32 H10 H H10 N N N 0 2.67 -2.319 -0.599
33 H11 H H11 N N N 0 0.365 -2.651 -0.36
34 H12 H H12 N N N 0 -1.893 -2.567 -1.545
35 H13 H H13 N N N 0 -4.159 -1.619 -1.395
36 H14 H H14 N N N 0 -6.685 0.255 1.84
37 H15 H H15 N N N 0 -5.77 -1.122 1.541
38 H16 H H16 N N N 0 -2.759 1.316 1.365
39 H17 H H17 N N N 0 -0.491 0.369 1.23



6LU : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAS CAL C C sing 1.51 N N
2 CAL CAK C C doub 1.38 N Y
3 CAL CAM C C sing 1.38 N Y
4 CAK CAJ C C sing 1.39 N Y
5 CAM CAN C C doub 1.38 N Y
6 CAJ NAI C N sing 1.4 N N
7 CAJ CAO C C doub 1.39 N Y
8 CAN CAO C C sing 1.38 N Y
9 CAN CAR C C sing 1.51 N N
10 NAI CAH N C sing 1.35 N N
11 CAH OAP C O doub 1.22 N N
12 CAH NAG C N sing 1.35 N N
13 NAG CAF N C sing 1.4 N N
14 CAF CAE C C doub 1.39 N Y
15 CAF CAA C C sing 1.39 N Y
16 CAE CAD C C sing 1.38 N Y
17 CAA CAB C C doub 1.38 N Y
18 CAD CAC C C doub 1.38 N Y
19 CAB CAC C C sing 1.38 N Y
20 CAC SAQ C S sing 1.76 N N
21 OAU SAQ O S doub 1.42 N N
22 NAV SAQ N S sing 1.66 N N
23 SAQ OAT S O doub 1.42 N N
24 CAR H1 C H sing 1.09 N N
25 CAR H2 C H sing 1.09 N N
26 CAR H3 C H sing 1.09 N N
27 CAO H4 C H sing 1.08 N N
28 CAM H5 C H sing 1.08 N N
29 CAS H6 C H sing 1.09 N N
30 CAS H7 C H sing 1.09 N N
31 CAS H8 C H sing 1.09 N N
32 CAK H9 C H sing 1.08 N N
33 NAI H10 N H sing 0.97 N N
34 NAG H11 N H sing 0.97 N N
35 CAE H12 C H sing 1.08 N N
36 CAD H13 C H sing 1.08 N N
37 NAV H14 N H sing 0.97 N N
38 NAV H15 N H sing 0.97 N N
39 CAB H16 C H sing 1.08 N N
40 CAA H17 C H sing 1.08 N N



6LU : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
6LU 5jn7 Open in New Window Bound ligand 1 1
6LU 6uzu Open in New Window Bound ligand 1 1