Chemical Components in the PDB

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SSN : Summary

Code

SSN

One-letter code

X

Molecule name

4-oxobutanoic acid

Synonyms

Succinic semialdehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxobutanoic acid
OpenEye OEToolkits 1.7.0 4-oxobutanoic acid

Formula

C4 H6 O3

Formal charge

0

Molecular weight

102.089 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCCC(=O)O
SMILES CACTVS 3.370 OC(=O)CCC=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C=O
Canonical SMILES CACTVS 3.370 OC(=O)CCC=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C=O

IUPAC InChI

InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

IUPAC InChI key

UIUJIQZEACWQSV-UHFFFAOYSA-N
SSN

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-31

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



SSN : Atoms of Molecule

Total Number of Atoms: 13
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 1.529 -0.0070 -0.022
2 C2 C C2 N N N 0 0.184 0.662 0.093
3 C3 C C3 N N N 0 -0.906 -0.404 0.224
4 C4 C C4 N N N 0 -2.252 0.266 0.34
5 H2 H H2 N N N 0 0.171 1.304 0.974
6 H2A H H2A N N N 0 -0.0010 1.263 -0.797
7 H3 H H3 N N N 0 -0.895 -1.046 -0.656
8 H3A H H3A N N N 0 -0.722 -1.005 1.115
9 H4 H H4 N N N 0 -2.424 1.003 1.109
10 HO2 H HO2 N N N 0 3.479 0.262 -0.218
11 O1 O O1 N N N 0 1.608 -1.213 0.0030
12 O2 O O2 N N N 0 2.64 0.736 -0.148
13 O4 O O4 N N N 0 -3.138 -0.023 -0.428



SSN : Chemical Bonds

Total Number of Bonds: 12
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 C1 C2 C C sing 1.51 N N
3 C1 O2 C O sing 1.34 N N
4 C3 C2 C C sing 1.53 N N
5 C2 H2 C H sing 1.09 N N
6 C2 H2A C H sing 1.09 N N
7 O2 HO2 O H sing 0.97 N N
8 C3 C4 C C sing 1.51 N N
9 C3 H3 C H sing 1.09 N N
10 C3 H3A C H sing 1.09 N N
11 O4 C4 O C doub 1.21 N N
12 C4 H4 C H sing 1.08 N N



SSN : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
SSN 3q8n Open in New Window Bound ligand 4 1
SSN 3vz3 Open in New Window Bound ligand 2 1
SSN 4b5u Open in New Window Bound ligand 2 1
SSN 4itb Open in New Window Bound ligand 2 1
SSN 4ywu Open in New Window Bound ligand 2 1
SSN 4ywv Open in New Window Bound ligand 4 1
SSN 5lu3 Open in New Window Bound ligand 1 1
SSN 7etf Open in New Window Bound ligand 3 1
SSN 7etg Open in New Window Bound ligand 3 1