Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DQY : Summary

Code

DQY

One-letter code

X

Molecule name

3-(dimethyl-lambda~4~-sulfanyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
OpenEye OEToolkits 1.7.2 3-(dimethyl-$l^{4}-sulfanyl)propanoic acid

Formula

C5 H12 O2 S

Formal charge

0

Molecular weight

136.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCS(C)C
SMILES CACTVS 3.370 C[SH](C)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CS(C)CCC(=O)O
Canonical SMILES CACTVS 3.370 C[SH](C)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CS(C)CCC(=O)O

IUPAC InChI

InChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7)

IUPAC InChI key

BBSYGEAKHYDEGI-UHFFFAOYSA-N
DQY

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-25

Last modified at

2011-12-23

Status

Released

Obsoleted

Not Assigned



DQY : 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 S S S N N N 0 -1.858 0.202 0.407
2 C1 C C1 N N N 0 2.202 -0.074 0.006
3 O1 O O1 N N N 0 2.27 -1.133 -0.571
4 C2 C C2 N N N 0 0.857 0.502 0.368
5 O2 O O2 N N N 0 3.324 0.587 0.33
6 C3 C C3 N N N 0 -0.247 -0.446 -0.105
7 CM1 C CM1 N N N 0 -1.738 1.496 -0.853
8 CM2 C CM2 N N N 0 -2.625 -1.387 0.002
9 H2 H H2 N N N 0 0.793 0.623 1.449
10 H2A H H2A N N N 0 0.735 1.471 -0.114
11 HO2 H HO2 N N N 0 4.163 0.176 0.081
12 H3 H H3 N N N 0 -0.095 -1.431 0.336
13 HM1B H HM1B N N N 0 -1.156 2.33 -0.462
14 H3A H H3A N N N 0 -0.216 -0.526 -1.192
15 HM1 H HM1 N N N 0 -1.248 1.095 -1.74
16 HM1A H HM1A N N N 0 -2.738 1.842 -1.115
17 HM2 H HM2 N N N 0 -2.172 -2.173 0.606
18 HM2A H HM2A N N N 0 -3.694 -1.338 0.212
19 HM2B H HM2B N N N 0 -2.472 -1.606 -1.055
20 HS H HS N N N 0 -3.113 0.706 0.806



DQY : 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 CM1 S C S sing 1.81 N N
2 CM2 S C S sing 1.81 N N
3 S C3 S C sing 1.81 N N
4 C2 C1 C C sing 1.51 N N
5 C1 O1 C O doub 1.21 N N
6 C1 O2 C O sing 1.34 N N
7 C3 C2 C C sing 1.53 N N
8 C2 H2 C H sing 1.09 N N
9 C2 H2A C H sing 1.09 N N
10 O2 HO2 O H sing 0.97 N N
11 C3 H3 C H sing 1.09 N N
12 C3 H3A C H sing 1.09 N N
13 CM1 HM1 C H sing 1.09 N N
14 CM1 HM1A C H sing 1.09 N N
15 CM1 HM1B C H sing 1.09 N N
16 CM2 HM2 C H sing 1.09 N N
17 CM2 HM2A C H sing 1.09 N N
18 CM2 HM2B C H sing 1.09 N N
19 S HS S H sing 1.41 N N



DQY : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
DQY 3tfi Open in New Window Bound ligand 2 1
DQY 4la3 Open in New Window Bound ligand 2 1
DQY 5jsp Open in New Window Bound ligand 2 1
DQY 6a55 Open in New Window Bound ligand 2 1
DQY 6eyh Open in New Window Bound ligand 1 1
DQY 7yle Open in New Window Bound ligand 1 1
DQY 8jv4 Open in New Window Bound ligand 1 1