Chemical Components in the PDB

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OYQ : Summary

Code

OYQ

One-letter code

X

Molecule name

(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide
OpenEye OEToolkits 1.7.0 (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide

Formula

C13 H20 N2 O3 S

Formal charge

0

Molecular weight

284.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(NC(=O)CCC(C)CC)cc1
SMILES CACTVS 3.370 CC[CH](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CCC(C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 CC[C@H](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@H](C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H20N2O3S/c1-3-10(2)4-9-13(16)15-11-5-7-12(8-6-11)19(14,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H2,14,17,18)/t10-/m0/s1

IUPAC InChI key

NTFBKJBQQKWQSL-JTQLQIEISA-N
OYQ

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-30

Last modified at

2011-08-05

Status

Released

Obsoleted

Not Assigned



OYQ : 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 CAA C CAA N N N 0 8.033 0.651 0.431
2 CAB C CAB N N N 0 5.925 -0.415 -1.392
3 NAC N NAC N N N 0 -5.488 0.019 -1.364
4 OAD O OAD N N N 0 1.579 0.735 0.421
5 OAE O OAE N N N 0 -4.783 1.861 0.119
6 OAF O OAF N N N 0 -5.435 -0.355 1.074
7 CAG C CAG N Y N 0 -0.825 0.382 -0.489
8 CAH C CAH N Y N 0 -1.453 -1.753 0.419
9 CAI C CAI N Y N 0 -2.146 0.784 -0.447
10 CAJ C CAJ N Y N 0 -2.77 -1.341 0.468
11 CAK C CAK N N N 0 6.575 1.112 0.476
12 CAL C CAL N N N 0 3.289 -0.82 -0.054
13 CAM C CAM N N N 0 4.2 0.375 0.233
14 NAN N NAN N N N 0 0.863 -1.301 -0.096
15 CAO C CAO N N N 0 1.849 -0.405 0.108
16 CAP C CAP N Y N 0 -0.474 -0.89 -0.055
17 CAQ C CAQ N Y N 0 -3.117 -0.076 0.031
18 CAR C CAR S N N 0 5.662 -0.047 0.069
19 SAS S SAS N N N 0 -4.801 0.441 0.082
20 HAA H HAA N N N 0 8.172 -0.181 1.122
21 HAAA H HAAA N N N 0 8.282 0.329 -0.58
22 HAB H HAB N N N 0 5.275 -1.24 -1.682
23 HABA H HABA N N N 0 5.723 0.447 -2.027
24 HABB H HABB N N N 0 6.967 -0.716 -1.509
25 HNAC H HNAC N N N 0 -6.421 0.22 -1.535
26 HNAA H HNAA N N N 0 -4.956 -0.428 -2.041
27 HAG H HAG N N N 0 -0.067 1.054 -0.862
28 HAH H HAH N N N 0 -1.183 -2.742 0.761
29 HAI H HAI N N N 0 -2.42 1.771 -0.789
30 HAJ H HAJ N N N 0 -3.53 -2.007 0.849
31 HAK H HAK N N N 0 6.326 1.433 1.487
32 HAL H HAL N N N 0 3.455 -1.168 -1.074
33 HALA H HALA N N N 0 3.516 -1.625 0.645
34 HAM H HAM N N N 0 3.974 1.18 -0.466
35 HAMA H HAMA N N N 0 4.034 0.722 1.253
36 HNAN H HNAN N N N 0 1.08 -2.23 -0.272
37 HAR H HAR N N N 0 5.864 -0.909 0.704
38 H19 H H19 N N N 0 8.684 1.476 0.721
39 H20 H H20 N N N 0 6.436 1.944 -0.215



OYQ : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAK C C sing 1.53 N N
2 CAA HAA C H sing 1.09 N N
3 CAA HAAA C H sing 1.09 N N
4 CAB CAR C C sing 1.53 N N
5 CAB HAB C H sing 1.09 N N
6 CAB HABA C H sing 1.09 N N
7 CAB HABB C H sing 1.09 N N
8 NAC SAS N S sing 1.66 N N
9 NAC HNAC N H sing 0.97 N N
10 NAC HNAA N H sing 0.97 N N
11 OAF SAS O S doub 1.42 N N
12 CAG CAI C C sing 1.38 N Y
13 CAG HAG C H sing 1.08 N N
14 CAH CAJ C C doub 1.38 N Y
15 CAH HAH C H sing 1.08 N N
16 CAI CAQ C C doub 1.38 N Y
17 CAI HAI C H sing 1.08 N N
18 CAJ CAQ C C sing 1.38 N Y
19 CAJ HAJ C H sing 1.08 N N
20 CAK HAK C H sing 1.09 N N
21 CAL CAO C C sing 1.51 N N
22 CAL CAM C C sing 1.53 N N
23 CAL HAL C H sing 1.09 N N
24 CAL HALA C H sing 1.09 N N
25 CAM CAR C C sing 1.53 N N
26 CAM HAM C H sing 1.09 N N
27 CAM HAMA C H sing 1.09 N N
28 NAN CAP N C sing 1.4 N N
29 NAN HNAN N H sing 0.97 N N
30 CAO OAD C O doub 1.21 N N
31 CAO NAN C N sing 1.35 N N
32 CAP CAG C C doub 1.39 N Y
33 CAP CAH C C sing 1.39 N Y
34 CAQ SAS C S sing 1.76 N N
35 CAR CAK C C sing 1.53 N N
36 CAR HAR C H sing 1.09 N N
37 SAS OAE S O doub 1.42 N N
38 CAA H19 C H sing 1.09 N N
39 CAK H20 C H sing 1.09 N N



OYQ : Used in PDB Entries

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