Chemical Components in the PDB

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7N5 : Summary

Code

7N5

One-letter code

X

Molecule name

2-Ketohexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-oxidanylidenehexanoic acid

Formula

C6 H10 O3

Formal charge

0

Molecular weight

130.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCC(=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(=O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCC(=O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

XNIHZNNZJHYHLC-UHFFFAOYSA-N
7N5

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

2016-11-23

Last modified at

2023-01-25

Status

Released

Obsoleted

Not Assigned



7N5 : 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 C3 C C1 N N N 0 0.447 -0.577 0.0
2 C5 C C2 N N N 0 2.945 -0.655 0.0
3 C4 C C3 N N N 0 1.724 0.267 0.0
4 C2 C C4 N N N 0 -0.755 0.332 0.0
5 C6 C C5 N N N 0 4.221 0.188 0.0
6 C1 C C6 N N N 0 -2.128 -0.249 0.0
7 O1A O O1 N N N 0 -2.277 -1.453 0.0
8 O1B O O2 N N N 0 -3.202 0.562 0.0
9 O2 O O3 N N N 0 -0.607 1.53 0.0
10 H1 H H1 N N N 0 0.428 -1.206 -0.89
11 H2 H H2 N N N 0 0.428 -1.206 0.89
12 H3 H H3 N N N 0 2.925 -1.284 0.89
13 H4 H H4 N N N 0 2.925 -1.284 -0.89
14 H5 H H5 N N N 0 1.744 0.896 -0.89
15 H6 H H6 N N N 0 1.744 0.896 0.89
16 H7 H H7 N N N 0 4.241 0.817 -0.89
17 H8 H H8 N N N 0 4.241 0.817 0.89
18 H9 H H9 N N N 0 5.091 -0.469 0.0
19 H10 H H10 N N N 0 -4.071 0.139 0.0



7N5 : 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 O1A C1 O C doub 1.21 N N
2 C1 O1B C O sing 1.35 N N
3 C1 C2 C C sing 1.49 N N
4 C3 C2 C C sing 1.51 N N
5 C3 C4 C C sing 1.53 N N
6 C2 O2 C O doub 1.21 N N
7 C5 C4 C C sing 1.53 N N
8 C5 C6 C C sing 1.53 N N
9 C3 H1 C H sing 1.09 N N
10 C3 H2 C H sing 1.09 N N
11 C5 H3 C H sing 1.09 N N
12 C5 H4 C H sing 1.09 N N
13 C4 H5 C H sing 1.09 N N
14 C4 H6 C H sing 1.09 N N
15 C6 H7 C H sing 1.09 N N
16 C6 H8 C H sing 1.09 N N
17 C6 H9 C H sing 1.09 N N
18 O1B H10 O H sing 0.97 N N



7N5 : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
7N5 5mh5 Open in New Window Bound ligand 2 1
7N5 5mh6 Open in New Window Bound ligand 4 1
7N5 5mha Open in New Window Bound ligand 2 1
7N5 8jdv Open in New Window Bound ligand 1 1