Chemical Components in the PDB

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9EX : Summary

Code

9EX

One-letter code

X

Molecule name

(2S)-2-methyl-3-sulfanyl-propan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-methyl-3-sulfanyl-propan-1-ol

Formula

C4 H10 O S

Formal charge

0

Molecular weight

106.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CO)CS
SMILES OpenEye OEToolkits 2.0.6 CC(CO)CS
Canonical SMILES CACTVS 3.385 C[C@@H](CO)CS
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CO)CS

IUPAC InChI

InChI=1S/C4H10OS/c1-4(2-5)3-6/h4-6H,2-3H2,1H3/t4-/m0/s1

IUPAC InChI key

FCIVYWQHILCTLI-BYPYZUCNSA-N
9EX

wwPDB Information

Atom count

16 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-30

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned



9EX : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 S N N 0 -0.454 -0.022 -0.176
2 C4 C C2 N N N 0 -0.45 -1.467 0.324
3 O1 O O1 N N N 0 -2.86 0.038 -0.389
4 C3 C C3 N N N 0 -1.75 0.665 0.257
5 C1 C C4 N N N 0 0.742 0.726 0.417
6 S1 S S1 N N N 0 2.281 0.003 -0.215
7 H1 H H1 N N N 0 -0.384 -0.014 -1.264
8 H2 H H2 N N N 0 -0.519 -1.475 1.412
9 H3 H H3 N N N 0 -1.302 -2.0 -0.098
10 H4 H H4 N N N 0 0.474 -1.957 0.016
11 H5 H H5 N N N 0 -3.717 0.423 -0.16
12 H6 H H6 N N N 0 -1.863 0.579 1.338
13 H7 H H7 N N N 0 -1.715 1.718 -0.022
14 H8 H H8 N N N 0 0.691 1.777 0.132
15 H9 H H9 N N N 0 0.721 0.643 1.503
16 H10 H H10 N N N 0 3.231 0.747 0.379



9EX : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C3 O C sing 1.43 N N
2 S1 C1 S C sing 1.81 N N
3 C1 C2 C C sing 1.53 N N
4 C3 C2 C C sing 1.53 N N
5 C2 C4 C C sing 1.53 N N
6 C2 H1 C H sing 1.09 N N
7 C4 H2 C H sing 1.09 N N
8 C4 H3 C H sing 1.09 N N
9 C4 H4 C H sing 1.09 N N
10 O1 H5 O H sing 0.97 N N
11 C3 H6 C H sing 1.09 N N
12 C3 H7 C H sing 1.09 N N
13 C1 H8 C H sing 1.09 N N
14 C1 H9 C H sing 1.09 N N
15 S1 H10 S H sing 1.34 N N



9EX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9EX 5zjc Open in New Window Bound ligand 1 1