Chemical Components in the PDB

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BT0 : Summary

Code

BT0

One-letter code

X

Molecule name

2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-methoxy-~{N}-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide

Formula

C19 H16 N2 O4 S

Formal charge

0

Molecular weight

368.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34
SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4OC
Canonical SMILES CACTVS 3.385 COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4OC

IUPAC InChI

InChI=1S/C19H16N2O4S/c1-21-15-11-10-14(12-6-5-7-13(18(12)15)19(21)22)20-26(23,24)17-9-4-3-8-16(17)25-2/h3-11,20H,1-2H3

IUPAC InChI key

QETWZQZUXAGMTQ-UHFFFAOYSA-N
BT0

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-07

Last modified at

2020-01-17

Status

Released

Obsoleted

Not Assigned



BT0 : Atoms of Molecule

Total Number of Atoms: 42
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 -2.657 1.074 0.068
2 C10 C C2 N Y N 0 -1.007 -2.105 1.02
3 C12 C C3 N N N 0 -4.422 -0.166 -0.597
4 C14 C C4 N N N 0 -4.65 2.31 -0.888
5 C17 C C5 N Y N 0 2.638 0.588 -0.379
6 C18 C C6 N Y N 0 2.881 -0.652 -0.953
7 C19 C C7 N Y N 0 3.058 -0.756 -2.325
8 C2 C C8 N Y N 0 -2.344 -0.259 0.304
9 C20 C C9 N Y N 0 2.992 0.375 -3.116
10 C21 C C10 N Y N 0 2.75 1.609 -2.543
11 C22 C C11 N Y N 0 2.568 1.714 -1.176
12 C24 C C12 N N N 0 3.199 -3.004 -0.831
13 C3 C C13 N Y N 0 -1.147 -0.72 0.854
14 C4 C C14 N Y N 0 -0.181 0.252 1.194
15 C5 C C15 N Y N 0 -0.483 1.585 0.964
16 C6 C C16 N Y N 0 -1.689 2.003 0.409
17 C7 C C17 N Y N 0 -3.404 -1.091 -0.089
18 C8 C C18 N Y N 0 -3.226 -2.453 0.091
19 C9 C C19 N Y N 0 -2.037 -2.927 0.639
20 N11 N N1 N N N 0 -3.935 1.097 -0.483
21 N15 N N2 N N N 0 1.041 -0.119 1.747
22 O13 O O1 N N N 0 -5.511 -0.476 -1.043
23 O23 O O2 N N N 0 2.946 -1.762 -0.172
24 O25 O O3 N N N 0 3.495 0.026 1.963
25 O26 O O4 N N N 0 2.13 2.092 1.625
26 S16 S S1 N N N 0 2.413 0.725 1.363
27 H1 H H1 N N N 0 -0.102 -2.519 1.44
28 H2 H H2 N N N 0 -4.423 2.535 -1.93
29 H3 H H3 N N N 0 -5.723 2.154 -0.776
30 H4 H H4 N N N 0 -4.337 3.144 -0.259
31 H5 H H5 N N N 0 3.247 -1.72 -2.774
32 H6 H H6 N N N 0 3.134 0.295 -4.184
33 H7 H H7 N N N 0 2.699 2.491 -3.163
34 H8 H H8 N N N 0 2.379 2.68 -0.73
35 H9 H H9 N N N 0 2.407 -3.201 -1.554
36 H10 H H10 N N N 0 4.158 -2.953 -1.347
37 H11 H H11 N N N 0 3.226 -3.807 -0.094
38 H12 H H12 N N N 0 0.252 2.333 1.223
39 H13 H H13 N N N 0 -1.871 3.056 0.245
40 H14 H H14 N N N 0 -4.006 -3.144 -0.191
41 H15 H H15 N N N 0 -1.92 -3.992 0.771
42 H16 H H16 N N N 0 1.089 -0.871 2.358



BT0 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 C21 C C doub 1.38 N Y
2 C20 C19 C C sing 1.38 N Y
3 C21 C22 C C sing 1.38 N Y
4 C19 C18 C C doub 1.39 N Y
5 C22 C17 C C doub 1.38 N Y
6 C18 C17 C C sing 1.39 N Y
7 C18 O23 C O sing 1.36 N N
8 C17 S16 C S sing 1.76 N N
9 O23 C24 O C sing 1.43 N N
10 O26 S16 O S doub 1.42 N N
11 O25 S16 O S doub 1.42 N N
12 S16 N15 S N sing 1.66 N N
13 C9 C10 C C doub 1.37 N Y
14 C9 C8 C C sing 1.39 N Y
15 C10 C3 C C sing 1.4 N Y
16 C8 C7 C C doub 1.39 N Y
17 N15 C4 N C sing 1.39 N N
18 C3 C4 C C doub 1.41 N Y
19 C3 C2 C C sing 1.4 N Y
20 C7 C2 C C sing 1.4 N Y
21 C7 C12 C C sing 1.47 N N
22 C4 C5 C C sing 1.39 N Y
23 C2 C1 C C doub 1.39 N Y
24 C12 O13 C O doub 1.22 N N
25 C12 N11 C N sing 1.36 N N
26 C5 C6 C C doub 1.39 N Y
27 C1 N11 C N sing 1.39 N N
28 C1 C6 C C sing 1.38 N Y
29 N11 C14 N C sing 1.47 N N
30 C10 H1 C H sing 1.08 N N
31 C14 H2 C H sing 1.09 N N
32 C14 H3 C H sing 1.09 N N
33 C14 H4 C H sing 1.09 N N
34 C19 H5 C H sing 1.08 N N
35 C20 H6 C H sing 1.08 N N
36 C21 H7 C H sing 1.08 N N
37 C22 H8 C H sing 1.08 N N
38 C24 H9 C H sing 1.09 N N
39 C24 H10 C H sing 1.09 N N
40 C24 H11 C H sing 1.09 N N
41 C5 H12 C H sing 1.08 N N
42 C6 H13 C H sing 1.08 N N
43 C8 H14 C H sing 1.08 N N
44 C9 H15 C H sing 1.08 N N
45 N15 H16 N H sing 0.97 N N



BT0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BT0 6jjb Open in New Window Bound ligand 1 1