Chemical Components in the PDB

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EH1 : Summary

Code

EH1

One-letter code

X

Molecule name

4-cyclohexylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-cyclohexylbenzoic acid
OpenEye OEToolkits 2.0.6 4-cyclohexylbenzoic acid

Formula

C13 H16 O2

Formal charge

0

Molecular weight

204.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CCCCC1)c2ccc(C(=O)O)cc2
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2CCCCC2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2CCCCC2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2CCCCC2)C(=O)O

IUPAC InChI

InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

IUPAC InChI key

QCIWHVKGVVQHIY-UHFFFAOYSA-N
EH1

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-10

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned



EH1 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -1.873 0.528 0.0
2 C13 C C2 N N N 0 -4.571 -0.614 0.001
3 C15 C C3 N N N 0 -2.462 -0.13 1.249
4 O01 O O1 N N N 0 4.566 0.849 0.001
5 C02 C C4 N N N 0 3.843 -0.127 0.001
6 O03 O O2 N N N 0 4.379 -1.362 0.001
7 C04 C C5 N Y N 0 2.375 0.041 0.0
8 C05 C C6 N Y N 0 1.816 1.321 0.0
9 C06 C C7 N Y N 0 0.445 1.471 0.0
10 C07 C C8 N Y N 0 -0.376 0.357 0.0
11 C08 C C9 N Y N 0 0.171 -0.914 0.0
12 C09 C C10 N Y N 0 1.541 -1.078 -0.005
13 C11 C C11 N N N 0 -2.462 -0.13 -1.249
14 C12 C C12 N N N 0 -3.982 0.044 -1.249
15 C14 C C13 N N N 0 -3.982 0.044 1.25
16 H1 H H1 N N N 0 -2.117 1.591 0.0
17 H2 H H2 N N N 0 -5.654 -0.49 0.001
18 H3 H H3 N N N 0 -4.327 -1.677 0.001
19 H4 H H4 N N N 0 -2.218 -1.192 1.25
20 H5 H H5 N N N 0 -2.042 0.339 2.139
21 H6 H H6 N N N 0 5.344 -1.422 0.002
22 H7 H H7 N N N 0 2.455 2.191 0.0
23 H8 H H8 N N N 0 0.011 2.46 -0.001
24 H9 H H9 N N N 0 -0.475 -1.779 0.001
25 H10 H H10 N N N 0 1.967 -2.071 -0.009
26 H11 H H11 N N N 0 -2.043 0.339 -2.139
27 H12 H H12 N N N 0 -2.218 -1.193 -1.249
28 H13 H H13 N N N 0 -4.402 -0.425 -2.139
29 H14 H H14 N N N 0 -4.226 1.106 -1.249
30 H15 H H15 N N N 0 -4.226 1.107 1.25
31 H16 H H16 N N N 0 -4.401 -0.425 2.14



EH1 : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.21 N N
2 C02 O03 C O sing 1.35 N N
3 C02 C04 C C sing 1.48 N N
4 C09 C04 C C doub 1.4 N Y
5 C09 C08 C C sing 1.38 N Y
6 C04 C05 C C sing 1.4 N Y
7 C08 C07 C C doub 1.38 N Y
8 C15 C14 C C sing 1.53 N N
9 C15 C10 C C sing 1.53 N N
10 C05 C06 C C doub 1.38 N Y
11 C07 C06 C C sing 1.38 N Y
12 C07 C10 C C sing 1.51 N N
13 C14 C13 C C sing 1.53 N N
14 C10 C11 C C sing 1.53 N N
15 C13 C12 C C sing 1.53 N N
16 C11 C12 C C sing 1.53 N N
17 C10 H1 C H sing 1.09 N N
18 C13 H2 C H sing 1.09 N N
19 C13 H3 C H sing 1.09 N N
20 C15 H4 C H sing 1.09 N N
21 C15 H5 C H sing 1.09 N N
22 O03 H6 O H sing 0.97 N N
23 C05 H7 C H sing 1.08 N N
24 C06 H8 C H sing 1.08 N N
25 C08 H9 C H sing 1.08 N N
26 C09 H10 C H sing 1.08 N N
27 C11 H11 C H sing 1.09 N N
28 C11 H12 C H sing 1.09 N N
29 C12 H13 C H sing 1.09 N N
30 C12 H14 C H sing 1.09 N N
31 C14 H15 C H sing 1.09 N N
32 C14 H16 C H sing 1.09 N N



EH1 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
EH1 6c2d Open in New Window Bound ligand 1 1
EH1 7tnu Open in New Window Bound ligand 1 1