Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4K3 : Summary

Code

4K3

One-letter code

X

Molecule name

N-phenyl-3-sulfanylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-3-sulfanylpropanamide
OpenEye OEToolkits 1.9.2 N-phenyl-3-sulfanyl-propanamide

Formula

C9 H11 N O S

Formal charge

0

Molecular weight

181.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)NC(CCS)=O
SMILES CACTVS 3.385 SCCC(=O)Nc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NC(=O)CCS
Canonical SMILES CACTVS 3.385 SCCC(=O)Nc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NC(=O)CCS

IUPAC InChI

InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)

IUPAC InChI key

YSPHRFZMBKXSAX-UHFFFAOYSA-N
4K3

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-25

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned



4K3 : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N Y N 0 -4.318 0.501 0.079
2 C10 C C2 N Y N 0 -3.299 1.367 -0.273
3 C11 C C3 N Y N 0 -4.045 -0.835 0.308
4 C9 C C4 N Y N 0 -2.005 0.901 -0.395
5 C8 C C5 N Y N 0 -2.753 -1.308 0.187
6 C6 C C6 N Y N 0 -1.727 -0.44 -0.165
7 C3 C C7 N N N 0 2.033 -0.59 -0.211
8 C5 C C8 N N N 0 3.015 0.493 0.24
9 C2 C C9 N N N 0 0.622 -0.121 0.034
10 N1 N N1 N N N 0 -0.418 -0.916 -0.289
11 O7 O O1 N N N 0 0.421 0.971 0.521
12 S4 S S1 N N N 0 4.714 -0.07 -0.055
13 H1 H H1 N N N 0 -5.328 0.869 0.178
14 H2 H H2 N N N 0 -3.516 2.41 -0.451
15 H3 H H3 N N N 0 -4.843 -1.51 0.582
16 H4 H H4 N N N 0 -1.21 1.578 -0.67
17 H5 H H5 N N N 0 -2.54 -2.352 0.367
18 H6 H H6 N N N 0 2.172 -0.785 -1.275
19 H7 H H7 N N N 0 2.832 1.408 -0.324
20 H8 H H8 N N N 0 -0.257 -1.819 -0.608
21 H9 H H9 N N N 0 5.456 0.964 0.382
22 H10 H H10 N N N 0 2.216 -1.504 0.353
23 H11 H H11 N N N 0 2.877 0.689 1.303



4K3 : 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 C12 C10 C C doub 1.38 N Y
2 C12 C11 C C sing 1.38 N Y
3 C10 C9 C C sing 1.38 N Y
4 C11 C8 C C doub 1.38 N Y
5 C9 C6 C C doub 1.39 N Y
6 C8 C6 C C sing 1.39 N Y
7 C6 N1 C N sing 1.4 N N
8 N1 C2 N C sing 1.35 N N
9 O7 C2 O C doub 1.21 N N
10 C2 C3 C C sing 1.51 N N
11 C3 C5 C C sing 1.53 N N
12 C5 S4 C S sing 1.81 N N
13 C12 H1 C H sing 1.08 N N
14 C10 H2 C H sing 1.08 N N
15 C11 H3 C H sing 1.08 N N
16 C9 H4 C H sing 1.08 N N
17 C8 H5 C H sing 1.08 N N
18 C3 H6 C H sing 1.09 N N
19 C5 H7 C H sing 1.09 N N
20 N1 H8 N H sing 0.97 N N
21 S4 H9 S H sing 1.35 N N
22 C3 H10 C H sing 1.09 N N
23 C5 H11 C H sing 1.09 N N



4K3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4K3 4yv2 Open in New Window Bound ligand 2 1