|
MS4 : Summary
Code
|
MS4
|
One-letter code
|
X
|
Molecule name
|
3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE
|
Systematic names
|
|
Formula
|
C16 H12 Cl N5 O3 S
|
Formal charge
|
0
|
Molecular weight
|
389.816 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N |
SMILES
|
CACTVS |
3.352 |
N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N |
Canonical SMILES
|
CACTVS |
3.352 |
N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N |
|
IUPAC InChI | InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24) |
IUPAC InChI key | ZUTFDMVDCHXOFA-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
38 (26 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2009-03-19
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
MS4 : Atoms of Molecule
Total Number of Atoms: 38
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
S2 |
S |
S2 |
N |
N |
N |
0 |
-4.933 |
-0.575 |
-0.388 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-6.148 |
-1.176 |
0.038 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-4.574 |
0.762 |
-0.069 |
4 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.809 |
-1.458 |
0.137 |
5 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-4.911 |
-0.685 |
-2.04 |
6 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
6.274 |
-2.332 |
1.14 |
7 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
5.97 |
-0.237 |
0.776 |
8 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
5.443 |
-0.971 |
-0.299 |
9 |
N6 |
N |
N6 |
N |
N |
N |
0 |
-0.411 |
3.624 |
0.379 |
10 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
6.462 |
-1.104 |
1.622 |
11 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
5.663 |
-2.267 |
-0.015 |
12 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
3.639 |
0.452 |
-1.076 |
13 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
3.855 |
1.805 |
-0.866 |
14 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
2.814 |
2.628 |
-0.491 |
15 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.533 |
2.1 |
-0.321 |
16 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
1.315 |
0.726 |
-0.534 |
17 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
2.379 |
-0.088 |
-0.912 |
18 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.449 |
2.95 |
0.069 |
19 |
CL |
CL |
CL |
N |
N |
N |
0 |
-2.923 |
0.197 |
2.417 |
20 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.762 |
0.412 |
0.807 |
21 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-2.021 |
-0.127 |
0.969 |
22 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-2.569 |
-0.929 |
-0.025 |
23 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-1.85 |
-1.19 |
-1.184 |
24 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-0.591 |
-0.655 |
-1.352 |
25 |
CAO |
C |
CAO |
N |
N |
N |
0 |
4.785 |
-0.433 |
-1.491 |
26 |
CAV |
C |
CAV |
N |
Y |
N |
0 |
-0.038 |
0.15 |
-0.356 |
27 |
H11N |
H |
H11N |
N |
N |
N |
0 |
-4.376 |
-0.065 |
-2.56 |
28 |
H12N |
H |
H12N |
N |
N |
N |
0 |
-5.433 |
-1.369 |
-2.487 |
29 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.942 |
-0.864 |
2.559 |
30 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.384 |
-3.108 |
-0.633 |
31 |
HAO1 |
H |
HAO1 |
N |
N |
N |
0 |
5.502 |
0.149 |
-2.071 |
32 |
HAO2 |
H |
HAO2 |
N |
N |
N |
0 |
4.407 |
-1.255 |
-2.1 |
33 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.845 |
2.217 |
-0.998 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.219 |
-1.143 |
-1.078 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.99 |
3.681 |
-0.329 |
36 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.338 |
1.038 |
1.579 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.279 |
-1.814 |
-1.955 |
38 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.032 |
-0.859 |
-2.254 |
MS4 : Chemical Bonds
Total Number of Bonds: 40
MS4 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MS4 |
2wd3 |
Bound ligand
|
2 |
1 |
|