Chemical Components in the PDB

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YPN : Summary

Code

YPN

One-letter code

X

Molecule name

2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-(5-chloranylpyridin-2-yl)sulfanylethanol

Formula

C7 H8 Cl N O S

Formal charge

0

Molecular weight

189.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCSc1ccc(Cl)cn1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ncc1Cl)SCCO
Canonical SMILES CACTVS 3.385 OCCSc1ccc(Cl)cn1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ncc1Cl)SCCO

IUPAC InChI

InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2

IUPAC InChI key

KLOJLJIHCJJDCT-UHFFFAOYSA-N
YPN

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-02

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned



YPN : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 2.219 -1.211 0.0
2 C2 C C2 N Y N 0 0.896 -1.615 0.0
3 C3 C C3 N Y N 0 -0.107 -0.65 0.0
4 N4 N N4 N Y N 0 0.198 0.639 -0.001
5 C5 C C5 N Y N 0 1.451 1.054 -0.001
6 C6 C C6 N Y N 0 2.496 0.151 0.0
7 CL7 CL CL7 N N N 0 4.139 0.712 0.0
8 S8 S S8 N N N 0 -1.797 -1.148 0.0
9 C9 C C9 N N N 0 -2.688 0.433 0.0
10 C10 C C10 N N N 0 -4.195 0.169 0.0
11 O11 O O11 N N N 0 -4.896 1.414 0.0
12 H1 H H1 N N N 0 3.018 -1.937 0.004
13 H2 H H2 N N N 0 0.645 -2.665 -0.001
14 H5 H H5 N N N 0 1.661 2.113 -0.001
15 H91C H H91C N N N 0 -2.418 1.002 0.89
16 H92C H H92C N N N 0 -2.418 1.002 -0.89
17 H101 H H101 N N N 0 -4.464 -0.4 -0.89
18 H102 H H102 N N N 0 -4.464 -0.4 0.89
19 H11 H H11 N N N 0 -5.859 1.322 0.0



YPN : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C2 C3 C C sing 1.39 N Y
4 C3 N4 C N doub 1.32 N Y
5 C3 S8 C S sing 1.76 N N
6 N4 C5 N C sing 1.32 N Y
7 C5 C6 C C doub 1.38 N Y
8 C6 CL7 C CL sing 1.74 N N
9 S8 C9 S C sing 1.81 N N
10 C9 C10 C C sing 1.53 N N
11 C10 O11 C O sing 1.43 N N
12 C1 H1 C H sing 1.08 N N
13 C2 H2 C H sing 1.08 N N
14 C5 H5 C H sing 1.08 N N
15 C9 H91C C H sing 1.09 N N
16 C9 H92C C H sing 1.09 N N
17 C10 H101 C H sing 1.09 N N
18 C10 H102 C H sing 1.09 N N
19 O11 H11 O H sing 0.97 N N



YPN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
YPN 5ak6 Open in New Window Bound ligand 3 1