Chemical Components in the PDB

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UCU : Summary

Code

UCU

One-letter code

X

Molecule name

(2R)-2-oxidanylbutanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-oxidanylbutanoic acid

Formula

C4 H8 O3

Formal charge

0

Molecular weight

104.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C(=O)O)O
Canonical SMILES CACTVS 3.385 CC[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C(=O)O)O

IUPAC InChI

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

IUPAC InChI key

AFENDNXGAFYKQO-GSVOUGTGSA-N
UCU

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

2023-05-26

Last modified at

2023-10-13

Status

Released

Obsoleted

Not Assigned



UCU : 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 CAA C C1 N N N 0 1.138 0.089 0.053
2 CAB C C2 R N N 0 -0.302 -0.164 0.422
3 CAC C C3 N N N 0 -1.213 0.681 -0.471
4 CAD C C4 N N N 0 -2.664 0.52 -0.016
5 OAE O O1 N N N 0 1.807 -0.803 -0.413
6 OAF O O2 N N N 0 1.674 1.305 0.238
7 OAG O O3 N N N 0 -0.605 -1.548 0.238
8 H1 H H1 N N N 0 -0.463 0.108 1.465
9 H2 H H2 N N N 0 -0.923 1.729 -0.398
10 H3 H H3 N N N 0 -1.117 0.349 -1.505
11 H4 H H4 N N N 0 -2.954 -0.528 -0.089
12 H5 H H5 N N N 0 -2.76 0.852 1.018
13 H6 H H6 N N N 0 -3.313 1.122 -0.653
14 H7 H H7 N N N 0 2.6 1.42 -0.017
15 H8 H H8 N N N 0 -0.484 -1.86 -0.669



UCU : 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 OAG CAB O C sing 1.43 N N
2 CAC CAD C C sing 1.53 N N
3 CAC CAB C C sing 1.53 N N
4 CAB CAA C C sing 1.51 N N
5 CAA OAE C O doub 1.21 N N
6 CAA OAF C O sing 1.34 N N
7 CAB H1 C H sing 1.09 N N
8 CAC H2 C H sing 1.09 N N
9 CAC H3 C H sing 1.09 N N
10 CAD H4 C H sing 1.09 N N
11 CAD H5 C H sing 1.09 N N
12 CAD H6 C H sing 1.09 N N
13 OAF H7 O H sing 0.97 N N
14 OAG H8 O H sing 0.97 N N



UCU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UCU 8jdg Open in New Window Bound ligand 1 1