![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
CC4 : Summary
Code ![](/pdbe/static/images/help.png)
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CC4
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-(SELANYLMETHYL)PROP-2-ENOIC ACID
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C4 H6 O2 Se
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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165.049 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)\C(=C)C[SeH] |
SMILES
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CACTVS |
3.370 |
OC(=O)C(=C)C[SeH] |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C=C(C[SeH])C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)C(=C)C[SeH] |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C=C(C[SeH])C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H6O2Se/c1-3(2-7)4(5)6/h7H,1-2H2,(H,5,6) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CHFUUCJSXSBSRN-UHFFFAOYSA-N |
Is part of ![](/pdbe/static/images/help.png) |
SLC
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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13 (7 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2011-03-22
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Last modified at ![](/pdbe/static/images/help.png)
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2012-01-13
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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CC4 : Atoms of Molecule
Total Number of Atoms: 13
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-2.409 |
0.053 |
0.002 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.242 |
-0.832 |
0.001 |
3 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.979 |
-0.283 |
0.001 |
4 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-0.595 |
-1.558 |
-0.001 |
5 |
C1 |
C |
C1 |
N |
N |
N |
0 |
0.054 |
0.815 |
0.002 |
6 |
SE |
SE |
SE |
N |
N |
N |
0 |
1.847 |
0.025 |
0.0 |
7 |
H31C |
H |
H31C |
N |
N |
N |
0 |
0.456 |
-1.805 |
-0.002 |
8 |
H32C |
H |
H32C |
N |
N |
N |
0 |
-1.335 |
-2.344 |
-0.002 |
9 |
H11C |
H |
H11C |
N |
N |
N |
0 |
-0.072 |
1.433 |
-0.887 |
10 |
H12C |
H |
H12C |
N |
N |
N |
0 |
-0.071 |
1.43 |
0.893 |
11 |
HSE |
H |
HSE |
N |
N |
N |
0 |
2.737 |
1.306 |
0.001 |
12 |
OXT |
O |
OXT |
N |
N |
N |
0 |
-2.798 |
1.344 |
-0.002 |
13 |
HXT |
H |
HXT |
N |
N |
N |
0 |
-3.75 |
1.516 |
-0.005 |
CC4 : Chemical Bonds
Total Number of Bonds: 12
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C4 |
O1 |
C |
O |
doub |
1.22 |
N |
N |
2 |
C4 |
C2 |
C |
C |
sing |
1.47 |
N |
N |
3 |
C2 |
C3 |
C |
C |
doub |
1.33 |
N |
N |
4 |
C2 |
C1 |
C |
C |
sing |
1.51 |
N |
N |
5 |
C1 |
SE |
C |
SE |
sing |
1.96 |
N |
N |
6 |
SE |
HSE |
SE |
H |
sing |
1.56 |
N |
N |
7 |
C3 |
H31C |
C |
H |
sing |
1.08 |
N |
N |
8 |
C3 |
H32C |
C |
H |
sing |
1.08 |
N |
N |
9 |
C1 |
H11C |
C |
H |
sing |
1.09 |
N |
N |
10 |
C1 |
H12C |
C |
H |
sing |
1.09 |
N |
N |
11 |
C4 |
OXT |
C |
O |
sing |
1.35 |
N |
N |
12 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
CC4 : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CC4 |
2ydm ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723675564806) |
Sub-component
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1 |
1 |
CC4 |
3zqz ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723675564806) |
Sub-component
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1 |
1 |
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