Chemical Components in the PDB

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3HR : Summary

Code

3HR

One-letter code

X

Molecule name

(3R)-3-hydroxybutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-hydroxybutanoic acid
OpenEye OEToolkits 1.7.6 (3R)-3-oxidanylbutanoic acid

Formula

C4 H8 O3

Formal charge

0

Molecular weight

104.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(O)C
SMILES CACTVS 3.370 C[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CC(=O)O)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CC(=O)O)O

IUPAC InChI

InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

IUPAC InChI key

WHBMMWSBFZVSSR-GSVOUGTGSA-N
3HR

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-30

Last modified at

2012-02-03

Status

Released

Obsoleted

Not Assigned



3HR : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -1.258 0.075 -0.056
2 O1 O O1 N N N 0 -1.227 -1.039 -0.523
3 C2 C C2 N N N 0 0.024 0.84 0.154
4 O2 O O2 N N N 0 1.315 -1.168 0.533
5 C3 C C3 R N N 0 1.208 -0.015 -0.304
6 O3 O O3 N N N 0 -2.434 0.633 0.272
7 C4 C C4 N N N 0 2.496 0.806 -0.208
8 H2 H H2 N N N 0 -0.0040 1.762 -0.426
9 H2A H H2A N N N 0 0.136 1.079 1.211
10 HO2 H HO2 N N N 0 1.454 -0.964 1.468
11 H3 H H3 N N N 0 1.052 -0.328 -1.336
12 HO3 H HO3 N N N 0 -3.229 0.106 0.115
13 H4 H H4 N N N 0 2.651 1.119 0.824
14 H4A H H4A N N N 0 3.339 0.197 -0.534
15 H4B H H4B N N N 0 2.414 1.686 -0.847



3HR : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub 1.21 N N
2 C1 C2 C C sing 1.51 N N
3 C1 O3 C O sing 1.34 N N
4 C2 C3 C C sing 1.53 N N
5 O2 C3 O C sing 1.43 N N
6 C3 C4 C C sing 1.53 N N
7 C2 H2 C H sing 1.09 N N
8 C2 H2A C H sing 1.09 N N
9 O2 HO2 O H sing 0.97 N N
10 C3 H3 C H sing 1.09 N N
11 O3 HO3 O H sing 0.97 N N
12 C4 H4 C H sing 1.09 N N
13 C4 H4A C H sing 1.09 N N
14 C4 H4B C H sing 1.09 N N



3HR : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
3HR 3vdr Open in New Window Bound ligand 4 1
3HR 3w8e Open in New Window Bound ligand 1 1
3HR 5b4t Open in New Window Bound ligand 1 1