Chemical Components in the PDB

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VJY : Summary

Code

VJY

One-letter code

X

Molecule name

N-[(5-acetylthiophen-2-yl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5-acetylthiophen-2-yl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(5-ethanoylthiophen-2-yl)methyl]ethanamide

Formula

C9 H11 N O2 S

Formal charge

0

Molecular weight

197.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NCc1ccc(s1)C(C)=O
SMILES CACTVS 3.385 CC(=O)NCc1sc(cc1)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(s1)CNC(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)NCc1sc(cc1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(s1)CNC(=O)C

IUPAC InChI

InChI=1S/C9H11NO2S/c1-6(11)9-4-3-8(13-9)5-10-7(2)12/h3-4H,5H2,1-2H3,(H,10,12)

IUPAC InChI key

UDCCRNVIUZAEHV-UHFFFAOYSA-N
VJY

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



VJY : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N N N 0 -3.825 -0.157 -0.25
2 C8 C C2 N N N 0 -4.631 -0.451 -1.488
3 O1 O O1 N N N 0 -4.375 -0.076 0.828
4 C1 C C3 N N N 0 3.504 -0.163 -0.273
5 C5 C C4 N Y N 0 -0.251 0.431 0.496
6 C6 C C5 N N N 0 -1.705 0.289 0.866
7 C4 C C6 N Y N 0 0.336 1.586 0.154
8 C3 C C7 N Y N 0 1.673 1.496 -0.142
9 C2 C C8 N Y N 0 2.167 0.222 -0.03
10 N N N1 N N N 0 -2.49 0.009 -0.339
11 S S S1 N Y N 0 0.869 -0.856 0.465
12 O O O2 N N N 0 4.323 0.667 -0.613
13 C C C9 N N N 0 3.915 -1.604 -0.112
14 H1 H H1 N N N 0 -4.966 0.486 -1.934
15 H2 H H2 N N N 0 -4.014 -0.994 -2.204
16 H3 H H3 N N N 0 -5.498 -1.057 -1.222
17 H4 H H4 N N N 0 -1.821 -0.532 1.574
18 H5 H H5 N N N 0 -2.056 1.214 1.322
19 H6 H H6 N N N 0 -0.205 2.52 0.112
20 H7 H H7 N N N 0 2.275 2.344 -0.433
21 H8 H H8 N N N 0 -2.05 -0.056 -1.201
22 H9 H H9 N N N 0 4.244 -1.775 0.913
23 H10 H H10 N N N 0 3.066 -2.251 -0.334
24 H11 H H11 N N N 0 4.732 -1.828 -0.798



VJY : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C7 C C sing 1.51 N N
2 C7 O1 C O doub 1.21 N N
3 C7 N C N sing 1.35 N N
4 N C6 N C sing 1.47 N N
5 C6 C5 C C sing 1.51 N N
6 C5 C4 C C doub 1.34 N Y
7 C5 S C S sing 1.71 N Y
8 C4 C3 C C sing 1.37 N Y
9 S C2 S C sing 1.76 N Y
10 C3 C2 C C doub 1.37 N Y
11 C2 C1 C C sing 1.41 N N
12 C1 O C O doub 1.21 N N
13 C1 C C C sing 1.51 N N
14 C8 H1 C H sing 1.09 N N
15 C8 H2 C H sing 1.09 N N
16 C8 H3 C H sing 1.09 N N
17 C6 H4 C H sing 1.09 N N
18 C6 H5 C H sing 1.09 N N
19 C4 H6 C H sing 1.08 N N
20 C3 H7 C H sing 1.08 N N
21 N H8 N H sing 0.97 N N
22 C H9 C H sing 1.09 N N
23 C H10 C H sing 1.09 N N
24 C H11 C H sing 1.09 N N



VJY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VJY 7fla Open in New Window Bound ligand 2 1