Chemical Components in the PDB

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1A3 : Summary

Code

1A3

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H14 N2 O3 S2

Formal charge

0

Molecular weight

346.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)ccc2)N3
SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3
Canonical SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3

IUPAC InChI

InChI=1S/C16H14N2O3S2/c19-16-17-15(10-22-16)13-7-4-8-14(9-13)18-23(20,21)11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,17,19)

IUPAC InChI key

UZACLOFDRFURFZ-UHFFFAOYSA-N
1A3

wwPDB Information

Atom count

37 (23 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



1A3 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAH C CAH N Y N 0 -4.234 1.717 0.825
2 CAE C CAE N Y N 0 -5.399 2.338 0.416
3 CAD C CAD N Y N 0 -5.703 2.421 -0.93
4 CAF C CAF N Y N 0 -4.84 1.884 -1.867
5 CAI C CAI N Y N 0 -3.674 1.264 -1.459
6 CAR C CAR N Y N 0 -3.371 1.18 -0.112
7 CAN C CAN N N N 0 -2.101 0.503 0.333
8 SAW S SAW N N N 0 -2.42 -1.262 0.606
9 OAB O OAB N N N 0 -3.335 -1.443 1.677
10 OAC O OAC N N N 0 -2.6 -1.933 -0.633
11 NAO N NAO N N N 0 -0.987 -1.855 1.188
12 CAS C CAS N Y N 0 0.156 -1.831 0.386
13 CAM C CAM N Y N 0 1.151 -0.896 0.626
14 CAJ C CAJ N Y N 0 0.299 -2.747 -0.65
15 CAG C CAG N Y N 0 1.429 -2.727 -1.446
16 CAK C CAK N Y N 0 2.422 -1.796 -1.218
17 CAT C CAT N Y N 0 2.291 -0.875 -0.177
18 CAU C CAU N N N 0 3.354 0.123 0.069
19 CAL C CAL N N N 0 3.252 1.017 1.061
20 SAQ S SAQ N N N 0 4.733 1.988 0.974
21 CAV C CAV N N N 0 5.396 1.107 -0.416
22 OAA O OAA N N N 0 6.454 1.309 -0.983
23 NAP N NAP N N N 0 4.482 0.164 -0.705
24 H1 H H1 N N N 0 -3.995 1.656 1.876
25 H2 H H2 N N N 0 -6.074 2.757 1.148
26 H3 H H3 N N N 0 -6.614 2.905 -1.25
27 H4 H H4 N N N 0 -5.077 1.949 -2.919
28 H5 H H5 N N N 0 -3.0 0.845 -2.191
29 H6 H H6 N N N 0 -1.338 0.62 -0.436
30 H7 H H7 N N N 0 -1.754 0.957 1.262
31 H8 H H8 N N N 0 -0.942 -2.22 2.085
32 H9 H H9 N N N 0 1.044 -0.186 1.433
33 H10 H H10 N N N 0 -0.475 -3.477 -0.833
34 H11 H H11 N N N 0 1.534 -3.441 -2.249
35 H12 H H12 N N N 0 3.304 -1.783 -1.842
36 H13 H H13 N N N 0 2.44 1.124 1.765
37 H14 H H14 N N N 0 4.615 -0.46 -1.436



1A3 : 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 CAH CAE C C doub 1.38 N Y
2 CAH CAR C C sing 1.38 N Y
3 CAH H1 C H sing 1.08 N N
4 CAE CAD C C sing 1.38 N Y
5 CAE H2 C H sing 1.08 N N
6 CAD CAF C C doub 1.38 N Y
7 CAD H3 C H sing 1.08 N N
8 CAF H4 C H sing 1.08 N N
9 CAI CAF C C sing 1.38 N Y
10 CAI H5 C H sing 1.08 N N
11 CAR CAI C C doub 1.38 N Y
12 CAN CAR C C sing 1.51 N N
13 CAN H6 C H sing 1.09 N N
14 CAN H7 C H sing 1.09 N N
15 SAW CAN S C sing 1.81 N N
16 SAW OAB S O doub 1.42 N N
17 SAW OAC S O doub 1.42 N N
18 NAO SAW N S sing 1.66 N N
19 NAO H8 N H sing 0.97 N N
20 CAS NAO C N sing 1.4 N N
21 CAS CAM C C doub 1.39 N Y
22 CAM H9 C H sing 1.08 N N
23 CAJ CAS C C sing 1.39 N Y
24 CAJ H10 C H sing 1.08 N N
25 CAG CAJ C C doub 1.38 N Y
26 CAG CAK C C sing 1.38 N Y
27 CAG H11 C H sing 1.08 N N
28 CAK CAT C C doub 1.4 N Y
29 CAK H12 C H sing 1.08 N N
30 CAT CAM C C sing 1.39 N Y
31 CAT CAU C C sing 1.48 N N
32 CAU CAL C C doub 1.34 N N
33 CAL SAQ C S sing 1.77 N N
34 CAL H13 C H sing 1.08 N N
35 CAV SAQ C S sing 1.77 N N
36 OAA CAV O C doub 1.22 N N
37 NAP CAU N C sing 1.37 N N
38 NAP CAV N C sing 1.34 N N
39 NAP H14 N H sing 0.97 N N



1A3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1A3 4hxs Open in New Window Bound ligand 1 1