Chemical Components in the PDB

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DCD : Summary

Code

DCD

One-letter code

X

Molecule name

DIETHYLCARBAMODITHIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 diethylcarbamodithioic acid
OpenEye OEToolkits 1.5.0 diethylaminomethanedithioic acid

Formula

C5 H11 N S2

Formal charge

0

Molecular weight

149.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(S)N(CC)CC
SMILES CACTVS 3.341 CCN(CC)C(S)=S
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=S)S
Canonical SMILES CACTVS 3.341 CCN(CC)C(S)=S
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=S)S

IUPAC InChI

InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

IUPAC InChI key

LMBWSYZSUOEYSN-UHFFFAOYSA-N
DCD

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DCD : 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 C5 C C5 N N N 0 -1.099 -0.781 2.504
2 C3 C C3 N N N 0 -1.087 0.432 1.573
3 N1 N N1 N N N 0 -0.7 0.01 0.225
4 C1 C C1 N N N 0 0.598 0.0050 -0.133
5 S2 S S2 N N N 0 1.807 0.368 1.024
6 S1 S S1 N N N 0 1.053 -0.373 -1.792
7 C2 C C2 N N N 0 -1.726 -0.405 -0.734
8 C4 C C4 N N N 0 -2.116 0.784 -1.612
9 H5C1 H 1H5C N N N 0 -1.387 -0.467 3.507
10 H5C2 H 2H5C N N N 0 -1.815 -1.515 2.134
11 H5C3 H 3H5C N N N 0 -0.105 -1.227 2.533
12 H3C1 H 1H3C N N N 0 -2.081 0.878 1.544
13 H3C2 H 2H3C N N N 0 -0.371 1.166 1.944
14 HS H HS N N N 0 -0.224 -0.476 -2.379
15 H2C1 H 1H2C N N N 0 -1.334 -1.206 -1.36
16 H2C2 H 2H2C N N N 0 -2.604 -0.762 -0.195
17 H4C1 H 1H4C N N N 0 -2.879 0.474 -2.326
18 H4C2 H 2H4C N N N 0 -2.508 1.585 -0.986
19 H4C3 H 3H4C N N N 0 -1.238 1.141 -2.151



DCD : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C3 C C sing 1.53 N N
2 C5 H5C1 C H sing 1.09 N N
3 C5 H5C2 C H sing 1.09 N N
4 C5 H5C3 C H sing 1.09 N N
5 C3 N1 C N sing 1.46 N N
6 C3 H3C1 C H sing 1.09 N N
7 C3 H3C2 C H sing 1.09 N N
8 N1 C1 N C sing 1.35 N N
9 N1 C2 N C sing 1.46 N N
10 C1 S2 C S doub 1.71 N N
11 C1 S1 C S sing 1.76 N N
12 S1 HS S H sing 1.41 N N
13 C2 C4 C C sing 1.53 N N
14 C2 H2C1 C H sing 1.09 N N
15 C2 H2C2 C H sing 1.09 N N
16 C4 H4C1 C H sing 1.09 N N
17 C4 H4C2 C H sing 1.09 N N
18 C4 H4C3 C H sing 1.09 N N



DCD : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
DCD 1gqg Open in New Window Bound ligand 4 1
DCD 4olc Open in New Window Bound ligand 3 1
DCD 4pe1 Open in New Window Bound ligand 2 1