Chemical Components in the PDB

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J5G : Summary

Code

J5G

One-letter code

X

Molecule name

N-(5-methyl-1,2-oxazol-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-methyl-1,2-oxazol-3-yl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-(5-methyl-1,2-oxazol-3-yl)ethanamide

Formula

C6 H8 N2 O2

Formal charge

0

Molecular weight

140.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(C)onc(NC(=O)C)c1
SMILES CACTVS 3.385 CC(=O)Nc1cc(C)on1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cc(C)on1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)C

IUPAC InChI

InChI=1S/C6H8N2O2/c1-4-3-6(8-10-4)7-5(2)9/h3H,1-2H3,(H,7,8,9)

IUPAC InChI key

CUYZUESBPHQWRI-UHFFFAOYSA-N
J5G

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-13

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



J5G : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -2.03 -0.335 -0.002
2 C5 C C2 N N N 0 -3.192 -1.294 -0.001
3 N1 N N1 N Y N 0 -0.997 1.507 0.0
4 O O O1 N N N 0 1.742 -1.356 0.001
5 C1 C C3 N N N 0 2.173 -0.222 0.0
6 C C C4 N N N 0 3.661 0.018 -0.001
7 N N N2 N N N 0 1.322 0.822 -0.001
8 C2 C C5 N Y N 0 -0.056 0.6 0.0
9 O1 O O2 N Y N 0 -2.096 1.004 0.001
10 C3 C C6 N Y N 0 -0.716 -0.657 0.002
11 H1 H H1 N N N 0 -4.127 -0.733 0.001
12 H2 H H2 N N N 0 -3.147 -1.921 -0.892
13 H3 H H3 N N N 0 -3.144 -1.923 0.888
14 H4 H H4 N N N 0 4.183 -0.939 0.0
15 H5 H H5 N N N 0 3.937 0.582 -0.891
16 H6 H H6 N N N 0 3.938 0.584 0.888
17 H7 H H7 N N N 0 1.666 1.729 -0.001
18 H8 H H8 N N N 0 -0.273 -1.642 0.002



J5G : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C1 O C doub 1.21 N N
2 C C1 C C sing 1.51 N N
3 C1 N C N sing 1.35 N N
4 N C2 N C sing 1.4 N N
5 N1 C2 N C doub 1.31 N Y
6 N1 O1 N O sing 1.21 N Y
7 C2 C3 C C sing 1.42 N Y
8 O1 C4 O C sing 1.34 N Y
9 C3 C4 C C doub 1.35 N Y
10 C4 C5 C C sing 1.51 N N
11 C5 H1 C H sing 1.09 N N
12 C5 H2 C H sing 1.09 N N
13 C5 H3 C H sing 1.09 N N
14 C H4 C H sing 1.09 N N
15 C H5 C H sing 1.09 N N
16 C H6 C H sing 1.09 N N
17 N H7 N H sing 0.97 N N
18 C3 H8 C H sing 1.08 N N



J5G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J5G 5qis Open in New Window Bound ligand 1 1