Chemical Components in the PDB

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CC4 : Summary

Code

CC4

One-letter code

X

Molecule name

2-(SELANYLMETHYL)PROP-2-ENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(selanylmethyl)prop-2-enoic acid
OpenEye OEToolkits 1.7.0 2-(selanylmethyl)prop-2-enoic acid

Formula

C4 H6 O2 Se

Formal charge

0

Molecular weight

165.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C(=C)C[SeH]
SMILES CACTVS 3.370 OC(=O)C(=C)C[SeH]
SMILES OpenEye OEToolkits 1.7.0 C=C(C[SeH])C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C(=C)C[SeH]
Canonical SMILES OpenEye OEToolkits 1.7.0 C=C(C[SeH])C(=O)O

IUPAC InChI

InChI=1S/C4H6O2Se/c1-3(2-7)4(5)6/h7H,1-2H2,(H,5,6)

IUPAC InChI key

CHFUUCJSXSBSRN-UHFFFAOYSA-N

Is part of

SLC
CC4

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-22

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned



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 Sub-component 1 1
CC4 3zqz Open in New Window Sub-component 1 1