Chemical Components in the PDB

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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

ProgramVersionName
ACDLabs 10.04 3-chloro-2'-cyano-5'-(1H-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
OpenEye OEToolkits 1.6.1 [2-chloro-4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

Formula

C16 H12 Cl N5 O3 S

Formal charge

0

Molecular weight

389.816 Da

SMILES

TypeProgramVersionDescriptor
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
MS4

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S2 O1 S O doub 1.42 N N
2 S2 O2 S O doub 1.42 N N
3 S2 O3 S O sing 1.52 N N
4 S2 N1 S N sing 1.66 N N
5 O3 C14 O C sing 1.36 N N
6 N3 C1 N C sing 1.33 N Y
7 N3 C2 N C doub 1.31 N Y
8 N4 N5 N N sing 1.4 N Y
9 N4 C1 N C doub 1.31 N Y
10 N5 C2 N C sing 1.34 N Y
11 N5 CAO N C sing 1.46 N N
12 N6 C9 N C trip 1.14 N N
13 C3 C4 C C sing 1.39 N Y
14 C3 C8 C C doub 1.38 N Y
15 C3 CAO C C sing 1.51 N N
16 C4 C5 C C doub 1.38 N Y
17 C5 C6 C C sing 1.4 N Y
18 C6 C7 C C doub 1.41 N Y
19 C6 C9 C C sing 1.43 N N
20 C7 C8 C C sing 1.39 N Y
21 C7 CAV C C sing 1.48 N Y
22 CL C13 CL C sing 1.74 N N
23 C12 C13 C C doub 1.38 N Y
24 C12 CAV C C sing 1.39 N Y
25 C13 C14 C C sing 1.39 N Y
26 C14 C15 C C doub 1.39 N Y
27 C15 C16 C C sing 1.38 N Y
28 C16 CAV C C doub 1.39 N Y
29 N1 H11N N H sing 0.97 N N
30 N1 H12N N H sing 0.97 N N
31 C1 H1 C H sing 1.08 N N
32 C2 H2 C H sing 1.08 N N
33 CAO HAO1 C H sing 1.09 N N
34 CAO HAO2 C H sing 1.09 N N
35 C4 H4 C H sing 1.08 N N
36 C8 H8 C H sing 1.08 N N
37 C5 H5 C H sing 1.08 N N
38 C12 H12 C H sing 1.08 N N
39 C15 H15 C H sing 1.08 N N
40 C16 H16 C H sing 1.08 N N



MS4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MS4 2wd3 Open in New Window Bound ligand 2 1