Chemical Components in the PDB

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JMJ : Summary

Code

JMJ

One-letter code

X

Molecule name

N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

Formula

C8 H7 N3 O2 S2

Formal charge

0

Molecular weight

241.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2coc(C(Nc1nnc(SC)s1)=O)c2
SMILES CACTVS 3.385 CSc1sc(NC(=O)c2occc2)nn1
SMILES OpenEye OEToolkits 2.0.6 CSc1nnc(s1)NC(=O)c2ccco2
Canonical SMILES CACTVS 3.385 CSc1sc(NC(=O)c2occc2)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 CSc1nnc(s1)NC(=O)c2ccco2

IUPAC InChI

InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12)

IUPAC InChI key

OEGYSMUYNKDGCN-UHFFFAOYSA-N
JMJ

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned



JMJ : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 5.545 0.372 0.006
2 C01 C C2 N N N 0 -5.251 1.3 0.0
3 S02 S S1 N N N 0 -4.606 -0.396 -0.001
4 C03 C C3 N Y N 0 -2.861 -0.156 -0.001
5 N04 N N1 N Y N 0 -2.259 0.993 -0.001
6 N05 N N2 N Y N 0 -0.882 0.945 -0.001
7 C06 C C4 N Y N 0 -0.364 -0.243 -0.002
8 S07 S S2 N Y N 0 -1.655 -1.439 0.005
9 N08 N N3 N N N 0 0.999 -0.527 -0.003
10 C09 C C5 N N N 0 1.897 0.478 -0.002
11 O10 O O1 N N N 0 1.516 1.634 -0.001
12 C11 C C6 N Y N 0 3.332 0.179 -0.003
13 C12 C C7 N Y N 0 4.343 1.096 0.007
14 C14 C C8 N Y N 0 5.22 -0.939 -0.004
15 O15 O O2 N Y N 0 3.885 -1.052 -0.004
16 H131 H H1 N N N 0 6.543 0.785 0.007
17 H013 H H2 N N N 0 -6.34 1.274 0.0
18 H011 H H3 N N N 0 -4.899 1.822 0.89
19 H012 H H4 N N N 0 -4.9 1.822 -0.89
20 H081 H H5 N N N 0 1.302 -1.448 -0.004
21 H121 H H6 N N N 0 4.238 2.171 0.014
22 H141 H H7 N N N 0 5.92 -1.761 -0.011



JMJ : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S07 C06 S C sing 1.76 N Y
2 S07 C03 S C sing 1.76 N Y
3 N08 C06 N C sing 1.39 N N
4 N08 C09 N C sing 1.35 N N
5 C06 N05 C N doub 1.3 N Y
6 S02 C03 S C sing 1.76 N N
7 S02 C01 S C sing 1.81 N N
8 C03 N04 C N doub 1.3 N Y
9 C12 C11 C C doub 1.36 N Y
10 C12 C13 C C sing 1.4 N Y
11 C09 C11 C C sing 1.47 N N
12 C09 O10 C O doub 1.22 N N
13 C11 O15 C O sing 1.35 N Y
14 C13 C14 C C doub 1.35 N Y
15 N05 N04 N N sing 1.38 N Y
16 O15 C14 O C sing 1.34 N Y
17 C13 H131 C H sing 1.08 N N
18 C01 H013 C H sing 1.09 N N
19 C01 H011 C H sing 1.09 N N
20 C01 H012 C H sing 1.09 N N
21 N08 H081 N H sing 0.97 N N
22 C12 H121 C H sing 1.08 N N
23 C14 H141 C H sing 1.08 N N



JMJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JMJ 5qey Open in New Window Bound ligand 1 1