Chemical Components in the PDB

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PTS : Summary

Code

PTS

One-letter code

X

Molecule name

(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,6S)-4-amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
OpenEye OEToolkits 1.5.0 (4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide

Formula

C8 H12 N2 O4 S3

Formal charge

0

Molecular weight

296.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N
SMILES CACTVS 3.341 C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
Canonical SMILES CACTVS 3.341 C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)N

IUPAC InChI

InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1

IUPAC InChI key

HVURBRAECUMAHY-NJGYIYPDSA-N
PTS

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PTS : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S1 S S1 N Y N 0 1.39 -0.149 -0.609
2 C2 C C2 N Y N 0 0.012 -0.037 -1.741
3 C3 C C3 N Y N 0 -1.038 0.031 -0.893
4 C4 C C4 N Y N 0 -0.833 0.007 0.491
5 C5 C C5 S N N 0 -1.985 0.093 1.481
6 C6 C C6 N N N 0 -1.621 -0.508 2.828
7 C7 C C7 S N N 0 -0.459 0.26 3.473
8 S8 S S8 N N N 0 1.052 -0.17 2.546
9 C9 C C9 N Y N 0 0.459 -0.097 0.895
10 S10 S S10 N N N 0 0.02 -0.023 -3.503
11 O11 O O11 N N N 0 1.242 -0.636 -3.888
12 O12 O O12 N N N 0 -1.275 -0.451 -3.898
13 N13 N N13 N N N 0 0.138 1.556 -3.984
14 N14 N N14 N N N 0 -3.141 -0.627 0.931
15 C15 C C15 N N N 0 -0.715 1.765 3.381
16 O16 O O16 N N N 0 2.017 0.87 2.591
17 O17 O O17 N N N 0 1.4 -1.539 2.705
18 H3 H H3 N N N 0 -2.041 0.107 -1.286
19 H5 H H5 N N N 0 -2.255 1.14 1.621
20 H61 H H61 N N N 0 -1.329 -1.549 2.689
21 H62 H H62 N N N 0 -2.488 -0.465 3.487
22 H7 H H7 N N N 0 -0.352 -0.035 4.516
23 HN31 H 1HN3 N N N 0 0.158 1.775 -4.929
24 HN32 H 2HN3 N N N 0 0.187 2.263 -3.321
25 HN41 H 1HN4 N N N 0 -3.353 -0.201 0.041
26 HN42 H 2HN4 N N N 0 -2.831 -1.567 0.737
27 H151 H 1H15 N N N 0 0.122 2.304 3.823
28 H152 H 2H15 N N N 0 -0.821 2.053 2.335
29 H153 H 3H15 N N N 0 -1.63 2.012 3.921



PTS : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S1 C2 S C sing 1.79 N Y
2 S1 C9 S C sing 1.77 N Y
3 C2 C3 C C doub 1.35 N Y
4 C2 S10 C S sing 1.76 N N
5 C3 C4 C C sing 1.4 N Y
6 C3 H3 C H sing 1.08 N N
7 C4 C5 C C sing 1.52 N N
8 C4 C9 C C doub 1.36 N Y
9 C5 C6 C C sing 1.52 N N
10 C5 N14 C N sing 1.47 N N
11 C5 H5 C H sing 1.09 N N
12 C6 C7 C C sing 1.53 N N
13 C6 H61 C H sing 1.09 N N
14 C6 H62 C H sing 1.09 N N
15 C7 S8 C S sing 1.82 N N
16 C7 C15 C C sing 1.53 N N
17 C7 H7 C H sing 1.09 N N
18 S8 C9 S C sing 1.76 N N
19 S8 O16 S O doub 1.42 N N
20 S8 O17 S O doub 1.42 N N
21 S10 O11 S O doub 1.42 N N
22 S10 O12 S O doub 1.42 N N
23 S10 N13 S N sing 1.65 N N
24 N13 HN31 N H sing 0.97 N N
25 N13 HN32 N H sing 0.97 N N
26 N14 HN41 N H sing 1.01 N N
27 N14 HN42 N H sing 1.01 N N
28 C15 H151 C H sing 1.09 N N
29 C15 H152 C H sing 1.09 N N
30 C15 H153 C H sing 1.09 N N



PTS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PTS 1cim Open in New Window Bound ligand 1 1