Chemical Components in the PDB

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8NS : Summary

Code

8NS

One-letter code

X

Molecule name

7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one

Formula

C21 H23 N3 O3 S

Formal charge

0

Molecular weight

397.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c5c3C(c1c(ccc(c1)S(CC)(=O)=O)N(CC2CC2)Cc3c4)=CN(C)C5=O
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C

IUPAC InChI

InChI=1S/C21H23N3O3S/c1-3-28(26,27)15-6-7-18-16(8-15)17-12-23(2)21(25)20-19(17)14(9-22-20)11-24(18)10-13-4-5-13/h6-9,12-13,22H,3-5,10-11H2,1-2H3

IUPAC InChI key

RZNRQDHAAUZMFW-UHFFFAOYSA-N
8NS

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-22

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned



8NS : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -4.476 -0.819 1.149
2 C4 C C1 N Y N 0 1.251 2.123 0.57
3 C5 C C2 N Y N 0 0.042 1.385 0.54
4 C6 C C3 N N N 0 -1.778 2.697 -0.166
5 C7 C C4 N N N 0 -0.998 3.845 -0.812
6 C8 C C5 N N N 0 -1.677 4.607 -1.951
7 C10 C C6 N N N 0 -1.902 1.67 2.005
8 C13 C C7 N Y N 0 -3.459 -1.326 0.399
9 C15 C C8 N N N 0 -1.969 -3.862 -1.854
10 C17 C C9 N N N 0 -1.054 -0.798 0.002
11 C20 C C10 N Y N 0 -2.346 -0.49 0.618
12 C3 C C11 N Y N 0 2.464 1.53 0.331
13 C19 C C12 N Y N 0 1.375 -0.555 -0.018
14 C12 C C13 N Y N 0 -4.016 0.268 1.839
15 C18 C C14 N Y N 0 0.134 0.062 0.199
16 C11 C C15 N Y N 0 -2.719 0.5 1.507
17 C2 C C16 N Y N 0 2.54 0.177 0.049
18 C16 C C17 N N N 0 -1.01 -1.913 -0.779
19 C14 C C18 N N N 0 -3.33 -2.44 -0.456
20 C9 C C19 N N N 0 -0.521 3.652 -2.252
21 C C C20 N N N 0 5.983 -1.84 1.327
22 C1 C C21 N N N 0 4.624 -1.145 1.428
23 N N N2 N N N 0 -1.015 2.167 0.972
24 N2 N N3 N N N 0 -2.112 -2.687 -0.991
25 O2 O O1 N N N 0 -4.286 -3.157 -0.704
26 O O O2 N N N 0 3.801 -1.713 -1.046
27 O1 O O3 N N N 0 4.937 0.455 -0.683
28 S S S1 N N N 0 4.101 -0.596 -0.22
29 H H H1 N N N 0 -5.38 -1.169 1.184
30 H7 H H2 N N N 0 1.217 3.18 0.787
31 H8 H H3 N N N 0 -2.743 3.064 0.182
32 H9 H H4 N N N 0 -1.933 1.906 -0.9
33 H10 H H5 N N N 0 -0.355 4.413 -0.139
34 H12 H H6 N N N 0 -2.68 4.291 -2.241
35 H11 H H7 N N N 0 -1.481 5.677 -2.029
36 H16 H H8 N N N 0 -2.575 2.47 2.313
37 H15 H H9 N N N 0 -1.309 1.352 2.862
38 H20 H H10 N N N 0 -1.69 -4.725 -1.249
39 H19 H H11 N N N 0 -2.916 -4.062 -2.356
40 H18 H H12 N N N 0 -1.196 -3.674 -2.598
41 H6 H H13 N N N 0 3.366 2.122 0.363
42 H22 H H14 N N N 0 1.418 -1.611 -0.239
43 H17 H H15 N N N 0 -4.594 0.853 2.539
44 H21 H H16 N N N 0 -0.075 -2.191 -1.244
45 H13 H H17 N N N 0 0.437 4.094 -2.528
46 H14 H H18 N N N 0 -0.762 2.708 -2.74
47 H1 H H19 N N N 0 5.901 -2.703 0.665
48 H2 H H20 N N N 0 6.719 -1.143 0.925
49 H3 H H21 N N N 0 6.297 -2.171 2.317
50 H4 H H22 N N N 0 3.888 -1.842 1.829
51 H5 H H23 N N N 0 4.706 -0.283 2.09



8NS : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C13 N C sing 1.36 N Y
2 N1 C12 N C sing 1.37 N Y
3 C4 C5 C C doub 1.42 N Y
4 C4 C3 C C sing 1.37 N Y
5 C5 C18 C C sing 1.37 N Y
6 C5 N C N sing 1.38 N N
7 C6 C7 C C sing 1.53 N N
8 C6 N C N sing 1.47 N N
9 C7 C8 C C sing 1.53 N N
10 C7 C9 C C sing 1.53 N N
11 C8 C9 C C sing 1.53 N N
12 C10 C11 C C sing 1.51 N N
13 C10 N C N sing 1.45 N N
14 C13 C20 C C doub 1.41 N Y
15 C13 C14 C C sing 1.41 N N
16 C15 N2 C N sing 1.46 N N
17 C17 C20 C C sing 1.46 N N
18 C17 C18 C C sing 1.48 N N
19 C17 C16 C C doub 1.36 N N
20 C20 C11 C C sing 1.38 N Y
21 C3 C2 C C doub 1.38 N Y
22 C19 C18 C C doub 1.4 N Y
23 C19 C2 C C sing 1.38 N Y
24 C12 C11 C C doub 1.36 N Y
25 C2 S C S sing 1.76 N N
26 C16 N2 C N sing 1.36 N N
27 C14 N2 C N sing 1.35 N N
28 C14 O2 C O doub 1.22 N N
29 C C1 C C sing 1.53 N N
30 C1 S C S sing 1.81 N N
31 O S O S doub 1.42 N N
32 O1 S O S doub 1.42 N N
33 N1 H N H sing 0.97 N N
34 C4 H7 C H sing 1.08 N N
35 C6 H8 C H sing 1.09 N N
36 C6 H9 C H sing 1.09 N N
37 C7 H10 C H sing 1.09 N N
38 C8 H12 C H sing 1.09 N N
39 C8 H11 C H sing 1.09 N N
40 C10 H16 C H sing 1.09 N N
41 C10 H15 C H sing 1.09 N N
42 C15 H20 C H sing 1.09 N N
43 C15 H19 C H sing 1.09 N N
44 C15 H18 C H sing 1.09 N N
45 C3 H6 C H sing 1.08 N N
46 C19 H22 C H sing 1.08 N N
47 C12 H17 C H sing 1.08 N N
48 C16 H21 C H sing 1.08 N N
49 C9 H13 C H sing 1.09 N N
50 C9 H14 C H sing 1.09 N N
51 C H1 C H sing 1.09 N N
52 C H2 C H sing 1.09 N N
53 C H3 C H sing 1.09 N N
54 C1 H4 C H sing 1.09 N N
55 C1 H5 C H sing 1.09 N N



8NS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8NS 5uvv Open in New Window Bound ligand 2 1