Chemical Components in the PDB

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JFP : Summary

Code

JFP

One-letter code

X

Molecule name

N-(4-methyl-1,3-thiazol-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-methyl-1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 2.0.6 ~{N}-(4-methyl-1,3-thiazol-2-yl)propanamide

Formula

C7 H10 N2 O S

Formal charge

0

Molecular weight

170.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(=O)Nc1nc(cs1)C
SMILES CACTVS 3.385 CCC(=O)Nc1scc(C)n1
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1nc(cs1)C
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1scc(C)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1nc(cs1)C

IUPAC InChI

InChI=1S/C7H10N2OS/c1-3-6(10)9-7-8-5(2)4-11-7/h4H,3H2,1-2H3,(H,8,9,10)

IUPAC InChI key

AIOZNYOAFODHNA-UHFFFAOYSA-N
JFP

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned



JFP : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 4.366 0.129 -0.002
2 C02 C C2 N N N 0 3.274 -0.943 0.001
3 C03 C C3 N N N 0 1.92 -0.281 -0.001
4 O04 O O1 N N N 0 1.837 0.929 -0.004
5 N05 N N1 N N N 0 0.802 -1.034 0.002
6 C06 C C4 N Y N 0 -0.447 -0.423 0.0
7 N07 N N2 N Y N 0 -1.58 -1.052 0.002
8 C08 C C5 N Y N 0 -2.673 -0.312 0.001
9 C09 C C6 N Y N 0 -2.453 1.004 -0.003
10 S10 S S1 N Y N 0 -0.711 1.266 0.003
11 C11 C C7 N N N 0 -4.058 -0.906 -0.003
12 H011 H H1 N N N 0 4.265 0.752 0.886
13 H012 H H2 N N N 0 5.345 -0.35 -0.001
14 H013 H H3 N N N 0 4.265 0.748 -0.894
15 H022 H H4 N N N 0 3.375 -1.566 -0.887
16 H021 H H5 N N N 0 3.375 -1.562 0.892
17 H051 H H6 N N N 0 0.869 -2.002 0.004
18 H091 H H7 N N N 0 -3.21 1.774 -0.005
19 H111 H H8 N N N 0 -4.388 -1.053 -1.032
20 H112 H H9 N N N 0 -4.044 -1.866 0.514
21 H113 H H10 N N N 0 -4.745 -0.23 0.506



JFP : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C08 C C sing 1.51 N N
2 C08 C09 C C doub 1.33 N Y
3 C08 N07 C N sing 1.32 N Y
4 C09 S10 C S sing 1.76 N Y
5 N07 C06 N C doub 1.3 N Y
6 S10 C06 S C sing 1.71 N Y
7 C06 N05 C N sing 1.39 N N
8 N05 C03 N C sing 1.35 N N
9 C03 C02 C C sing 1.51 N N
10 C03 O04 C O doub 1.21 N N
11 C02 C01 C C sing 1.53 N N
12 C01 H011 C H sing 1.09 N N
13 C01 H012 C H sing 1.09 N N
14 C01 H013 C H sing 1.09 N N
15 C02 H022 C H sing 1.09 N N
16 C02 H021 C H sing 1.09 N N
17 N05 H051 N H sing 0.97 N N
18 C09 H091 C H sing 1.08 N N
19 C11 H111 C H sing 1.09 N N
20 C11 H112 C H sing 1.09 N N
21 C11 H113 C H sing 1.09 N N



JFP : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
JFP 5qdj Open in New Window Bound ligand 3 1
JFP 5qs4 Open in New Window Bound ligand 1 1
JFP 5s3d Open in New Window Bound ligand 1 1
JFP 5snt Open in New Window Bound ligand 1 1
JFP 7b7y Open in New Window Bound ligand 2 1
JFP 7frk Open in New Window Bound ligand 1 1
JFP 9f5e Open in New Window Bound ligand 1 1