Chemical Components in the PDB

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HUI : Summary

Code

HUI

One-letter code

X

Molecule name

(2S)-2-methyl-3-oxidanyl-propanoic acid

Synonyms

(S)-3-hydroxyisobutyric acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-methyl-3-oxidanyl-propanoic acid

Formula

C4 H8 O3

Formal charge

0

Molecular weight

104.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(CO)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CO)C(=O)O

IUPAC InChI

InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

IUPAC InChI key

DBXBTMSZEOQQDU-VKHMYHEASA-N
HUI

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

2017-08-29

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned



HUI : 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 O2 O O1 N N N 0 2.227 -0.503 -0.355
2 C1 C C1 N N N 0 1.135 0.223 -0.071
3 O1 O O2 N N N 0 1.251 1.337 0.384
4 C2 C C2 S N N 0 -0.237 -0.35 -0.32
5 C3 C C3 N N N 0 -0.414 -1.625 0.507
6 C4 C C4 N N N 0 -1.299 0.674 0.085
7 O3 O O3 N N N 0 -2.594 0.178 -0.258
8 H1 H H1 N N N 0 3.085 -0.093 -0.178
9 H2 H H2 N N N 0 -0.345 -0.586 -1.379
10 H3 H H3 N N N 0 -0.306 -1.389 1.566
11 H4 H H4 N N N 0 -1.406 -2.039 0.327
12 H5 H H5 N N N 0 0.342 -2.354 0.218
13 H6 H H6 N N N 0 -1.248 0.843 1.161
14 H7 H H7 N N N 0 -1.118 1.612 -0.439
15 H8 H H8 N N N 0 -3.318 0.777 -0.029



HUI : 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 O1 C1 O C doub 1.21 N N
2 O2 C1 O C sing 1.34 N N
3 C1 C2 C C sing 1.51 N N
4 C3 C2 C C sing 1.53 N N
5 C2 C4 C C sing 1.53 N N
6 C4 O3 C O sing 1.43 N N
7 O2 H1 O H sing 0.97 N N
8 C2 H2 C H sing 1.09 N N
9 C3 H3 C H sing 1.09 N N
10 C3 H4 C H sing 1.09 N N
11 C3 H5 C H sing 1.09 N N
12 C4 H6 C H sing 1.09 N N
13 C4 H7 C H sing 1.09 N N
14 O3 H8 O H sing 0.97 N N



HUI : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
HUI 5y8i Open in New Window Bound ligand 1 1
HUI 5y8l Open in New Window Bound ligand 1 1