Chemical Components in the PDB

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7BC : Summary

Code

7BC

One-letter code

X

Molecule name

3-(acryloyloxy)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(acryloyloxy)propanoic acid
OpenEye OEToolkits 2.0.6 3-prop-2-enoyloxypropanoic acid

Formula

C6 H8 O4

Formal charge

0

Molecular weight

144.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCCC(=O)O)[C@H]=C
SMILES CACTVS 3.385 OC(=O)CCOC(=O)C=C
SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)OCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCOC(=O)C=C
Canonical SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)OCCC(=O)O

IUPAC InChI

InChI=1S/C6H8O4/c1-2-6(9)10-4-3-5(7)8/h2H,1,3-4H2,(H,7,8)

IUPAC InChI key

CYUZOYPRAQASLN-UHFFFAOYSA-N
7BC

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-28

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned



7BC : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O1 N N N 0 -2.009 -1.239 -0.003
2 C3 C C1 N N N 0 -2.013 -0.024 -0.004
3 C4 C C2 N N N 0 -3.288 0.706 0.001
4 C5 C C3 N N N 0 -4.438 0.037 0.006
5 O2 O O2 N N N 0 -0.848 0.654 -0.003
6 C2 C C4 N N N 0 0.373 -0.132 -0.001
7 C1 C C5 N N N 0 1.583 0.804 -0.001
8 C C C6 N N N 0 2.85 -0.013 0.001
9 O1 O O3 N N N 0 4.043 0.601 0.002
10 O O O4 N N N 0 2.791 -1.22 0.002
11 H1 H H1 N N N 0 -3.292 1.786 0.0
12 H3 H H3 N N N 0 -5.375 0.574 0.009
13 H4 H H4 N N N 0 -4.434 -1.043 0.007
14 H6 H H6 N N N 0 0.399 -0.761 0.889
15 H7 H H7 N N N 0 0.401 -0.762 -0.891
16 H8 H H8 N N N 0 1.557 1.432 -0.891
17 H9 H H9 N N N 0 1.555 1.433 0.889
18 H10 H H10 N N N 0 4.828 0.035 0.003



7BC : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C doub 1.33 N N
2 C4 C3 C C sing 1.47 N N
3 O3 C3 O C doub 1.22 N N
4 C3 O2 C O sing 1.35 N N
5 O2 C2 O C sing 1.45 N N
6 C2 C1 C C sing 1.53 N N
7 C1 C C C sing 1.51 N N
8 C O C O doub 1.21 N N
9 C O1 C O sing 1.34 N N
10 C4 H1 C H sing 1.08 N N
11 C5 H3 C H sing 1.08 N N
12 C5 H4 C H sing 1.08 N N
13 C2 H6 C H sing 1.09 N N
14 C2 H7 C H sing 1.09 N N
15 C1 H8 C H sing 1.09 N N
16 C1 H9 C H sing 1.09 N N
17 O1 H10 O H sing 0.97 N N



7BC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7BC 5tfz Open in New Window Bound ligand 2 1