Chemical Components in the PDB

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28K : Summary

Code

28K

One-letter code

X

Molecule name

(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
OpenEye OEToolkits 1.7.6 (E)-3-[(2S)-2-[(1S)-1-oxidanylethyl]oxiran-2-yl]prop-2-enoic acid

Formula

C7 H10 O4

Formal charge

0

Molecular weight

158.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C\C1(OC1)C(O)C
SMILES CACTVS 3.385 C[CH](O)[C]1(CO1)C=CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C1(CO1)C=CC(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]([C@@]1(CO1)/C=C/C(=O)O)O

IUPAC InChI

InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1

IUPAC InChI key

CNIDXLQTSZGEDS-CKNBPPIJSA-N
28K

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

2013-09-10

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned



28K : 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 CAD C CAD N N N 0 -2.609 -0.136 -0.087
2 CAE C CAE N N N 0 -1.281 0.37 0.289
3 CAF C CAF N N N 0 -0.204 -0.021 -0.388
4 CAG C CAG S N N 0 1.157 0.498 -0.0020
5 CAH C CAH R N N 0 2.18 -0.563 0.411
6 CBN C CBN N N N 0 1.675 1.745 -0.722
7 CBP C CBP N N N 0 1.452 -1.758 1.029
8 H1 H H1 N N Y 0 3.579 -1.667 -0.551
9 H40 H H40 N N N 0 2.868 -0.139 1.142
10 H41 H H41 N N N 0 0.764 -2.183 0.298
11 H42 H H42 N N N 0 2.18 -2.514 1.324
12 H43 H H43 N N N 0 0.894 -1.431 1.906
13 H44 H H44 N N N 0 2.747 1.817 -0.905
14 H45 H H45 N N N 0 1.034 2.198 -1.479
15 H46 H H46 N N N 0 -0.306 -0.71 -1.213
16 H47 H H47 N N N 0 -1.18 1.059 1.114
17 HXT H HXT N N Y 0 -4.551 -0.1 0.314
18 O1 O O1 N N Y 0 2.911 -0.993 -0.739
19 OBM O OBM N N N 0 -2.723 -0.912 -1.016
20 OBO O OBO N N N 0 1.227 1.775 0.636
21 OXT O OXT N N Y 0 -3.7 0.26 0.598



28K : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBN OBO C O sing 1.43 N N
2 CBN CAG C C sing 1.53 N N
3 OBO CAG O C sing 1.43 N N
4 CAE CAD C C sing 1.47 N N
5 CAE CAF C C doub 1.33 E N
6 CAD OBM C O doub 1.22 N N
7 CAG CAF C C sing 1.51 N N
8 CAG CAH C C sing 1.53 N N
9 CBP CAH C C sing 1.53 N N
10 CAH H40 C H sing 1.09 N N
11 CBP H41 C H sing 1.09 N N
12 CBP H42 C H sing 1.09 N N
13 CBP H43 C H sing 1.09 N N
14 CBN H44 C H sing 1.09 N N
15 CBN H45 C H sing 1.09 N N
16 CAF H46 C H sing 1.08 N N
17 CAE H47 C H sing 1.08 N N
18 CAD OXT C O sing 1.35 N N
19 OXT HXT O H sing 0.97 N N
20 CAH O1 C O sing 1.43 N N
21 O1 H1 O H sing 0.97 N N



28K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
28K 4mex Open in New Window Polymer component 2 1