Chemical Components in the PDB

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AKR : Summary

Code

AKR

One-letter code

X

Molecule name

ACRYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 prop-2-enoic acid
OpenEye OEToolkits 1.5.0 prop-2-enoic acid

Formula

C3 H4 O2

Formal charge

0

Molecular weight

72.063 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C
SMILES CACTVS 3.341 OC(=O)C=C
SMILES OpenEye OEToolkits 1.5.0 C=CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C=CC(=O)O

IUPAC InChI

InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

IUPAC InChI key

NIXOWILDQLNWCW-UHFFFAOYSA-N
AKR

wwPDB Information

Atom count

9 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-28

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



AKR : Atoms of Molecule

Total Number of Atoms: 9
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CA C CA N N N 0 -0.687 0.0 -0.854
2 CB C CB N N N 0 -0.006 0.0 -1.997
3 C C C N N N 0 0.03 0.0 0.428
4 O O O N N N 0 1.245 0.0 0.444
5 OXT O OXT N N Y 0 -0.659 0.0 1.586
6 HA1 H 1HA N N N 0 -1.766 0.0 -0.868
7 HB2 H 2HB N N N 0 -0.533 0.0 -2.94
8 HB3 H 3HB N N N 0 1.073 0.0 -1.983
9 HXT H HXT N N Y 0 -0.187 0.0 2.43



AKR : Chemical Bonds

Total Number of Bonds: 8
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA CB C C doub 1.33 N N
2 CA C C C sing 1.47 N N
3 CA HA1 C H sing 1.08 N N
4 CB HB2 C H sing 1.08 N N
5 CB HB3 C H sing 1.08 N N
6 C O C O doub 1.22 N N
7 C OXT C O sing 1.35 N N
8 OXT HXT O H sing 0.97 N N



AKR : Used in PDB Entries

Total Number of PDB Entries: 48
Ligand Code PDB Entry ID Type Total Distinct
AKR 1vm1 Open in New Window Bound ligand 1 1
AKR 3hs5 Open in New Window Bound ligand 2 1
AKR 3hs6 Open in New Window Bound ligand 4 1
AKR 3hs7 Open in New Window Bound ligand 3 1
AKR 3krk Open in New Window Bound ligand 4 1
AKR 3mdl Open in New Window Bound ligand 5 1
AKR 3qh0 Open in New Window Bound ligand 2 1
AKR 3tzi Open in New Window Bound ligand 2 1
AKR 4e1g Open in New Window Bound ligand 2 1
AKR 4iji Open in New Window Bound ligand 2 1
AKR 4kem Open in New Window Bound ligand 2 1
AKR 4ph9 Open in New Window Bound ligand 4 1
AKR 4s00 Open in New Window Bound ligand 4 1
AKR 4s01 Open in New Window Bound ligand 4 1
AKR 5f19 Open in New Window Bound ligand 4 1
AKR 5f1a Open in New Window Bound ligand 3 1
AKR 5fdq Open in New Window Bound ligand 2 1
AKR 5gxd Open in New Window Bound ligand 1 1
AKR 5ikq Open in New Window Bound ligand 3 1
AKR 5jsr Open in New Window Bound ligand 2 1
AKR 5jvy Open in New Window Bound ligand 2 1
AKR 5jvz Open in New Window Bound ligand 4 1
AKR 5nns Open in New Window Bound ligand 5 1
AKR 5uup Open in New Window Polymer component 1 1
AKR 5y4k Open in New Window Bound ligand 1 1
AKR 5y8g Open in New Window Bound ligand 2 1
AKR 5y8h Open in New Window Bound ligand 3 1
AKR 5y8j Open in New Window Bound ligand 3 1
AKR 5y8k Open in New Window Bound ligand 3 1
AKR 5y8m Open in New Window Bound ligand 1 1
AKR 5y8n Open in New Window Bound ligand 2 1
AKR 5y8o Open in New Window Bound ligand 1 1
AKR 5y8p Open in New Window Bound ligand 1 1
AKR 6a2t Open in New Window Bound ligand 1 1
AKR 6ity Open in New Window Bound ligand 2 1
AKR 6lta Open in New Window Bound ligand 1 1
AKR 6ofy Open in New Window Bound ligand 1 1
AKR 6p0x Open in New Window Bound ligand 3 1
AKR 7am8 Open in New Window Bound ligand 1 1
AKR 7pz3 Open in New Window Bound ligand 1 1
AKR 7pz4 Open in New Window Bound ligand 1 1
AKR 7pz5 Open in New Window Bound ligand 1 1
AKR 7pz6 Open in New Window Bound ligand 1 1
AKR 7pz7 Open in New Window Bound ligand 1 1
AKR 7pz8 Open in New Window Bound ligand 1 1
AKR 8b4g Open in New Window Bound ligand 2 1
AKR 8gm9 Open in New Window Bound ligand 4 1
AKR 8pms Open in New Window Bound ligand 4 1