Chemical Components in the PDB

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DW9 : Summary

Code

DW9

One-letter code

X

Molecule name

2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol

Formula

C14 H10 N4 O2 S4

Formal charge

0

Molecular weight

394.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4)N)O
Canonical SMILES CACTVS 3.385 Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4)N)O

IUPAC InChI

InChI=1S/C14H10N4O2S4/c15-13-17-11-7(19)1-5(3-9(11)21-13)23-24-6-2-8(20)12-10(4-6)22-14(16)18-12/h1-4,19-20H,(H2,15,17)(H2,16,18)

IUPAC InChI key

XDXRDEHCMLKIGN-UHFFFAOYSA-N
DW9

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-13

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned



DW9 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 3.575 -0.614 -0.689
2 C2 C C2 N Y N 0 3.832 0.094 0.487
3 C3 C C3 N Y N 0 2.961 1.092 0.917
4 C4 C C4 N Y N 0 1.827 1.393 0.18
5 C5 C C5 N Y N 0 1.559 0.693 -0.996
6 C6 C C6 N Y N 0 2.411 -0.298 -1.427
7 C8 C C7 N Y N 0 5.499 -1.662 -0.134
8 C14 C C8 N Y N 0 -1.824 1.389 -0.178
9 C15 C C9 N Y N 0 -1.555 0.684 0.994
10 C16 C C10 N Y N 0 -2.409 -0.305 1.425
11 C17 C C11 N Y N 0 -3.574 -0.619 0.686
12 C18 C C12 N Y N 0 -3.832 0.094 -0.487
13 C19 C C13 N Y N 0 -2.96 1.093 -0.914
14 C21 C C14 N Y N 0 -5.501 -1.661 0.131
15 N7 N N1 N Y N 0 4.518 -1.544 -0.958
16 N10 N N2 N N N 0 6.539 -2.563 -0.269
17 O23 O O2 N N N 0 -2.132 -0.984 2.57
18 N20 N N3 N Y N 0 -4.517 -1.549 0.953
19 N24 N N4 N N N 0 -6.543 -2.56 0.265
20 O11 O O1 N N N 0 2.136 -0.97 -2.576
21 S9 S S1 N Y N 0 5.33 -0.516 1.188
22 S12 S S2 N N N 0 0.727 2.655 0.727
23 S13 S S3 N N N 0 -0.728 2.658 -0.718
24 S22 S S4 N Y N 0 -5.333 -0.509 -1.186
25 H1 H H1 N N N 0 3.169 1.633 1.828
26 H5 H H5 N N N 0 6.563 -3.165 -1.029
27 H2 H H2 N N N 0 0.675 0.928 -1.57
28 H3 H H3 N N N 0 -0.669 0.914 1.567
29 H4 H H4 N N N 0 -3.17 1.639 -1.822
30 H6 H H6 N N N 0 7.245 -2.592 0.396
31 H7 H H7 N N N 0 -6.566 -3.166 1.022
32 H8 H H8 N N N 0 -7.25 -2.585 -0.398
33 H9 H H9 N N N 0 2.518 -0.568 -3.368
34 H10 H H10 N N N 0 -2.508 -0.583 3.365



DW9 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S22 C18 S C sing 1.76 N Y
2 S22 C21 S C sing 1.76 N Y
3 C19 C18 C C doub 1.39 N Y
4 C19 C14 C C sing 1.39 N Y
5 N24 C21 N C sing 1.38 N N
6 C18 C17 C C sing 1.4 N Y
7 C21 N20 C N doub 1.29 N Y
8 S13 C14 S C sing 1.76 N N
9 S13 S12 S S sing 2.05 N N
10 C14 C15 C C doub 1.39 N Y
11 C17 N20 C N sing 1.35 N Y
12 C17 C16 C C doub 1.41 N Y
13 S12 C4 S C sing 1.76 N N
14 C15 C16 C C sing 1.38 N Y
15 C16 O23 C O sing 1.36 N N
16 C5 C4 C C doub 1.39 N Y
17 C5 C6 C C sing 1.38 N Y
18 C4 C3 C C sing 1.39 N Y
19 O11 C6 O C sing 1.36 N N
20 C6 C1 C C doub 1.41 N Y
21 C3 C2 C C doub 1.39 N Y
22 C1 C2 C C sing 1.4 N Y
23 C1 N7 C N sing 1.35 N Y
24 C2 S9 C S sing 1.76 N Y
25 N7 C8 N C doub 1.29 N Y
26 S9 C8 S C sing 1.76 N Y
27 C8 N10 C N sing 1.38 N N
28 C3 H1 C H sing 1.08 N N
29 C5 H2 C H sing 1.08 N N
30 C15 H3 C H sing 1.08 N N
31 C19 H4 C H sing 1.08 N N
32 N10 H5 N H sing 0.97 N N
33 N10 H6 N H sing 0.97 N N
34 N24 H7 N H sing 0.97 N N
35 N24 H8 N H sing 0.97 N N
36 O11 H9 O H sing 0.97 N N
37 O23 H10 O H sing 0.97 N N



DW9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DW9 6kqq Open in New Window Bound ligand 1 1