Chemical Components in the PDB

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KPC : Summary

Code

KPC

One-letter code

X

Molecule name

(2-[2-KETOPROPYLTHIO]ETHANESULFONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-(2-oxopropylsulfanyl)ethanesulfonic acid

Formula

C5 H10 O4 S2

Formal charge

0

Molecular weight

198.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCSCC(=O)C
SMILES CACTVS 3.341 CC(=O)CSCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CSCCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)CSCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CSCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

IUPAC InChI key

CRNXHFXAXBWIRH-UHFFFAOYSA-N
KPC

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



KPC : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAK C CAK N N N 0 -1.091 0.0 5.198
2 CAJ C CAJ N N N 0 -0.145 0.0 4.025
3 OAC O OAC N N N 0 1.047 0.0 4.212
4 CAI C CAI N N N 0 -0.687 0.0 2.619
5 SAH S SAH N N N 0 0.69 0.0 1.44
6 CAG C CAG N N N 0 -0.231 0.0 -0.121
7 CAF C CAF N N N 0 0.75 0.0 -1.294
8 SAE S SAE N N N 0 -0.171 0.0 -2.856
9 OAD O OAD N N N 0 -0.822 -1.243 -3.08
10 OAL O OAL N N N 0 0.928 0.0 -3.908
11 OAB O OAB N N N 0 -0.821 1.243 -3.08
12 HAK1 H 1HAK N N N 0 -0.52 0.0 6.126
13 HAK2 H 2HAK N N N 0 -1.719 0.89 5.158
14 HAK3 H 3HAK N N N 0 -1.719 -0.89 5.158
15 HAI1 H 1HAI N N N 0 -1.297 -0.89 2.465
16 HAI2 H 2HAI N N N 0 -1.297 0.89 2.465
17 HAG1 H 1HAG N N N 0 -0.859 -0.89 -0.173
18 HAG2 H 2HAG N N N 0 -0.859 0.89 -0.173
19 HAF1 H 1HAF N N N 0 1.378 0.89 -1.242
20 HAF2 H 2HAF N N N 0 1.378 -0.89 -1.242
21 HAL1 H 1HAL N N N 0 0.49 0.0 -4.77



KPC : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAK CAJ C C sing 1.51 N N
2 CAK HAK1 C H sing 1.09 N N
3 CAK HAK2 C H sing 1.09 N N
4 CAK HAK3 C H sing 1.09 N N
5 CAJ OAC C O doub 1.21 N N
6 CAJ CAI C C sing 1.51 N N
7 CAI SAH C S sing 1.81 N N
8 CAI HAI1 C H sing 1.09 N N
9 CAI HAI2 C H sing 1.09 N N
10 SAH CAG S C sing 1.81 N N
11 CAG CAF C C sing 1.53 N N
12 CAG HAG1 C H sing 1.09 N N
13 CAG HAG2 C H sing 1.09 N N
14 CAF SAE C S sing 1.81 N N
15 CAF HAF1 C H sing 1.09 N N
16 CAF HAF2 C H sing 1.09 N N
17 SAE OAD S O doub 1.42 N N
18 SAE OAL S O sing 1.52 N N
19 SAE OAB S O doub 1.42 N N
20 OAL HAL1 O H sing 0.97 N N



KPC : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
KPC 1mo9 Open in New Window Bound ligand 2 1
KPC 2cfc Open in New Window Bound ligand 4 1
KPC 3q6j Open in New Window Bound ligand 1 1