Chemical Components in the PDB

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SHV : Summary

Code

SHV

One-letter code

X

Molecule name

HEPTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 heptanoic acid
OpenEye OEToolkits 1.7.6 heptanoic acid

Formula

C7 H14 O2

Formal charge

0

Molecular weight

130.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCC
SMILES CACTVS 3.385 CCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC(=O)O

IUPAC InChI

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

IUPAC InChI key

MNWFXJYAOYHMED-UHFFFAOYSA-N
SHV

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



SHV : Atoms of Molecule

Total Number of Atoms: 23
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 -2.734 0.074 -0.001
2 O1 O O1 N N Y 0 -3.925 -0.545 0.0
3 O2 O O2 N N N 0 -2.68 1.281 0.001
4 C2 C C2 N N N 0 -1.464 -0.737 0.0
5 C3 C C3 N N N 0 -0.258 0.204 -0.001
6 C4 C C4 N N N 0 1.032 -0.62 0.001
7 C5 C C5 N N N 0 2.238 0.322 -0.001
8 C6 C C6 N N N 0 3.527 -0.502 0.001
9 C7 C C7 N N N 0 4.734 0.439 -0.001
10 HO1 H HO1 N N Y 0 -4.712 0.018 0.002
11 H21 H H21 N N N 0 -1.435 -1.364 0.892
12 H22 H H22 N N N 0 -1.434 -1.368 -0.888
13 H31 H H31 N N N 0 -0.287 0.831 -0.892
14 H32 H H32 N N N 0 -0.288 0.834 0.888
15 H41 H H41 N N N 0 1.061 -1.247 0.892
16 H42 H H42 N N N 0 1.061 -1.25 -0.888
17 H51 H H51 N N N 0 2.208 0.949 -0.892
18 H52 H H52 N N N 0 2.208 0.952 0.888
19 H61 H H61 N N N 0 3.557 -1.129 0.892
20 H62 H H62 N N N 0 3.557 -1.132 -0.888
21 H71 H H71 N N N 0 5.652 -0.147 0.001
22 H73 H H73 N N N 0 4.704 1.07 0.888
23 H72 H H72 N N N 0 4.704 1.066 -0.892



SHV : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.34 N N
2 C1 O2 C O doub 1.21 N N
3 C1 C2 C C sing 1.51 N N
4 O1 HO1 O H sing 0.97 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 H41 C H sing 1.09 N N
13 C4 H42 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 H51 C H sing 1.09 N N
16 C5 H52 C H sing 1.09 N N
17 C6 C7 C C sing 1.53 N N
18 C6 H61 C H sing 1.09 N N
19 C6 H62 C H sing 1.09 N N
20 C7 H71 C H sing 1.09 N N
21 C7 H72 C H sing 1.09 N N
22 C7 H73 C H sing 1.09 N N



SHV : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
SHV 1po8 Open in New Window Bound ligand 1 1
SHV 4q95 Open in New Window Bound ligand 2 1
SHV 4rw3 Open in New Window Bound ligand 1 1
SHV 5xna Open in New Window Bound ligand 1 1
SHV 6bba Open in New Window Polymer component 7 1
SHV 6pmd Open in New Window Polymer component 11 1
SHV 7xu8 Open in New Window Bound ligand 1 1