Chemical Components in the PDB

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4AT : Summary

Code

4AT

One-letter code

X

Molecule name

5-OXOHEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-oxohexanoic acid
OpenEye OEToolkits 1.5.0 5-oxohexanoic acid

Formula

C6 H10 O3

Formal charge

0

Molecular weight

130.142 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

IUPAC InChI key

MGTZCLMLSSAXLD-UHFFFAOYSA-N
4AT

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



4AT : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 0.412 -3.023 -3.093
2 O1 O O1 N N N 0 0.345 -1.811 -2.937
3 O2 O O2 N N N 0 -0.543 -3.747 -3.728
4 CA C CA N N N 0 1.55 -3.876 -2.588
5 CB C CB N N N 0 2.261 -3.286 -1.371
6 CG C CG N N N 0 1.382 -3.203 -0.125
7 C2A C C2A N N N 0 1.348 -2.708 2.413
8 C1A C C1A N N N 0 2.115 -2.737 1.117
9 OAC O OAC N N N 0 3.296 -2.39 1.067
10 HO2 H HO2 N N N 0 -1.306 -3.228 -4.062
11 HA1 H 1HA N N N 0 1.161 -4.876 -2.364
12 HA2 H 2HA N N N 0 2.259 -4.003 -3.415
13 HB1 H 1HB N N N 0 2.685 -2.304 -1.609
14 HB2 H 2HB N N N 0 3.108 -3.942 -1.134
15 HG1 H 1HG N N N 0 0.529 -2.537 -0.299
16 HG2 H 2HG N N N 0 0.965 -4.192 0.1
17 H2A1 H 1H2A N N N 0 0.384 -2.216 2.261
18 H2A2 H 2H2A N N N 0 1.912 -2.138 3.157
19 H2A3 H 3H2A N N N 0 1.2 -3.724 2.782



4AT : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C O1 C O doub 1.22 N N
2 C O2 C O sing 1.36 N N
3 C CA C C sing 1.51 N N
4 O2 HO2 O H sing 0.98 N N
5 CA CB C C sing 1.53 N N
6 CA HA1 C H sing 1.1 N N
7 CA HA2 C H sing 1.1 N N
8 CB CG C C sing 1.53 N N
9 CB HB1 C H sing 1.1 N N
10 CB HB2 C H sing 1.1 N N
11 CG C1A C C sing 1.52 N N
12 CG HG1 C H sing 1.1 N N
13 CG HG2 C H sing 1.1 N N
14 C2A C1A C C sing 1.51 N N
15 C2A H2A1 C H sing 1.09 N N
16 C2A H2A2 C H sing 1.09 N N
17 C2A H2A3 C H sing 1.09 N N
18 C1A OAC C O doub 1.23 N N



4AT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4AT 2efy Open in New Window Bound ligand 2 1