Chemical Components in the PDB

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S0P : Summary

Code

S0P

One-letter code

X

Molecule name

~{N}-(4-cyanophenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(4-cyanophenyl)ethanamide

Formula

C9 H8 N2 O

Formal charge

0

Molecular weight

160.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)C#N
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1ccc(cc1)C#N
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1ccc(cc1)C#N

IUPAC InChI

InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)

IUPAC InChI key

UFKRTEWFEYWIHD-UHFFFAOYSA-N
S0P

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-03

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned



S0P : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 1.94 -0.757 -0.257
2 C4 C C1 N Y N 0 0.089 0.782 -0.414
3 C5 C C2 N Y N 0 -1.262 1.038 -0.337
4 C6 C C3 N Y N 0 -2.15 0.006 -0.022
5 C7 C C4 N Y N 0 -1.663 -1.283 0.215
6 C8 C C5 N Y N 0 -0.311 -1.531 0.136
7 C1 C C6 N N N 0 4.301 -0.039 -0.089
8 C2 C C7 N N N 0 2.825 0.192 0.108
9 C3 C C8 N Y N 0 0.57 -0.502 -0.178
10 C9 C C9 N N N 0 -3.555 0.268 0.06
11 N2 N N2 N N N 0 -4.67 0.476 0.124
12 O1 O O1 N N N 0 2.433 1.231 0.595
13 H1 H H1 N N N 0 2.255 -1.616 -0.579
14 H2 H H2 N N N 0 0.776 1.578 -0.662
15 H3 H H3 N N N 0 -1.634 2.035 -0.52
16 H4 H H4 N N N 0 -2.346 -2.083 0.459
17 H5 H H5 N N N 0 0.067 -2.527 0.318
18 H6 H H6 N N N 0 4.506 -0.196 -1.148
19 H7 H H7 N N N 0 4.855 0.832 0.263
20 H8 H H8 N N N 0 4.61 -0.918 0.476



S0P : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C doub 1.21 N N
2 C4 C5 C C doub 1.38 N Y
3 C4 C3 C C sing 1.39 N Y
4 C5 C6 C C sing 1.4 N Y
5 C2 N1 C N sing 1.35 N N
6 C2 C1 C C sing 1.51 N N
7 N1 C3 N C sing 1.4 N N
8 C3 C8 C C doub 1.39 N Y
9 N2 C9 N C trip 1.14 N N
10 C6 C9 C C sing 1.43 N N
11 C6 C7 C C doub 1.4 N Y
12 C8 C7 C C sing 1.38 N Y
13 N1 H1 N H sing 0.97 N N
14 C4 H2 C H sing 1.08 N N
15 C5 H3 C H sing 1.08 N N
16 C7 H4 C H sing 1.08 N N
17 C8 H5 C H sing 1.08 N N
18 C1 H6 C H sing 1.09 N N
19 C1 H7 C H sing 1.09 N N
20 C1 H8 C H sing 1.09 N N



S0P : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S0P 5r57 Open in New Window Bound ligand 1 1