Chemical Components in the PDB

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1A4 : Summary

Code

1A4

One-letter code

X

Molecule name

N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
OpenEye OEToolkits 1.7.6 N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide

Formula

C13 H10 N2 O3 S3

Formal charge

0

Molecular weight

338.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)N3
SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
Canonical SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3

IUPAC InChI

InChI=1S/C13H10N2O3S3/c16-13-14-11(8-20-13)9-3-1-4-10(7-9)15-21(17,18)12-5-2-6-19-12/h1-8,15H,(H,14,16)

IUPAC InChI key

PSOFLBHWUXTHTE-UHFFFAOYSA-N
1A4

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-15

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



1A4 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAD C CAD N Y N 0 -3.228 3.055 -0.132
2 CAE C CAE N Y N 0 0.34 -2.059 1.745
3 CAF C CAF N Y N 0 -2.899 2.935 1.155
4 CAG C CAG N Y N 0 -0.721 -1.991 0.862
5 CAH C CAH N Y N 0 1.549 -1.477 1.424
6 CAI C CAI N Y N 0 -3.336 1.859 -0.82
7 CAJ C CAJ N N N 0 3.17 0.46 -1.3
8 CAK C CAK N Y N 0 0.634 -0.745 -0.686
9 CAP C CAP N Y N 0 -0.576 -1.337 -0.356
10 CAQ C CAQ N Y N 0 1.703 -0.813 0.206
11 CAR C CAR N N N 0 2.997 -0.184 -0.138
12 CAS C CAS N Y N 0 -3.096 0.767 -0.092
13 CAT C CAT N N N 0 5.2 0.361 0.328
14 H1 H H1 N N N 0 -3.6 1.812 -1.866
15 H10 H H10 N N N 0 3.995 -0.68 1.58
16 H2 H H2 N N N 0 -3.396 4.013 -0.602
17 H3 H H3 N N N 0 -2.77 3.757 1.844
18 H4 H H4 N N N 0 -1.512 -1.45 -2.189
19 H5 H H5 N N N 0 0.747 -0.233 -1.63
20 H6 H H6 N N N 0 -1.665 -2.448 1.119
21 H7 H H7 N N N 0 0.222 -2.568 2.691
22 H8 H H8 N N N 0 2.376 -1.531 2.118
23 H9 H H9 N N N 0 2.443 0.597 -2.087
24 NAL N NAL N N N 0 -1.651 -1.271 -1.246
25 NAM N NAM N N N 0 4.06 -0.232 0.722
26 OAA O OAA N N N 0 6.251 0.425 0.941
27 OAB O OAB N N N 0 -3.396 -1.715 0.442
28 OAC O OAC N N N 0 -4.016 -0.87 -1.827
29 SAN S SAN N Y N 0 -2.707 1.234 1.559
30 SAO S SAO N N N 0 4.846 1.038 -1.272
31 SAU S SAU N N N 0 -3.164 -0.888 -0.69



1A4 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAI CAS C C doub 1.3341844 N Y
2 CAI H1 C H sing 1.0798246 N N
3 CAD CAI C C sing 1.3839884 N Y
4 CAD CAF C C doub 1.3337953 N Y
5 CAD H2 C H sing 1.080226 N N
6 CAF SAN C S sing 1.7588295 N Y
7 CAF H3 C H sing 1.080299 N N
8 CAS SAN C S sing 1.7593212 N Y
9 CAS SAU C S sing 1.7610375 N N
10 SAU OAB S O doub 1.4209775 N N
11 SAU NAL S N sing 1.6568023 N N
12 OAC SAU O S doub 1.4209142 N N
13 NAL CAP N C sing 1.3971689 N N
14 NAL H4 N H sing 0.969851 N N
15 CAP CAG C C doub 1.3900594 N Y
16 CAP CAK C C sing 1.38689 N Y
17 CAK CAQ C C doub 1.3939329 N Y
18 CAK H5 C H sing 1.0798374 N N
19 CAG CAE C C sing 1.3820398 N Y
20 CAG H6 C H sing 1.0798305 N N
21 CAE CAH C C doub 1.3796543 N Y
22 CAE H7 C H sing 1.080704 N N
23 CAH H8 C H sing 1.080963 N N
24 CAQ CAR C C sing 1.4793285 N N
25 CAQ CAH C C sing 1.3957565 N Y
26 CAR CAJ C C doub 1.3397422 N N
27 CAJ SAO C S sing 1.7730888 N N
28 CAJ H9 C H sing 1.0801237 N N
29 CAT SAO C S sing 1.7730327 N N
30 OAA CAT O C doub 1.2183867 N N
31 NAM CAR N C sing 1.3681641 N N
32 NAM CAT N C sing 1.3440554 N N
33 NAM H10 N H sing 0.9700995 N N



1A4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1A4 4hxr Open in New Window Bound ligand 1 1