Chemical Components in the PDB

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5R0 : Summary

Code

5R0

One-letter code

X

Molecule name

4-~{tert}-butylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-tert-butylbenzoic acid

Formula

C11 H14 O2

Formal charge

0

Molecular weight

178.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

IUPAC InChI key

KDVYCTOWXSLNNI-UHFFFAOYSA-N
5R0

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



5R0 : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 0.464 1.19 0.0
2 C1 C C2 N N N 0 -3.078 -0.056 0.0
3 C01 C C3 N N N 0 3.176 0.746 1.249
4 C02 C C4 N N N 0 2.675 0.018 0.0
5 C03 C C5 N N N 0 3.175 0.746 -1.25
6 C04 C C6 N N N 0 3.204 -1.418 0.0
7 C05 C C7 N Y N 0 1.168 -0.002 0.0
8 C06 C C8 N Y N 0 0.495 -1.21 0.001
9 C07 C C9 N Y N 0 -0.884 -1.235 0.0
10 C08 C C10 N Y N 0 -1.601 -0.037 0.0
11 C09 C C11 N Y N 0 -0.915 1.179 0.0
12 O12 O O1 N N N 0 -3.672 -1.116 0.0
13 H1 H H1 N N N 0 0.996 2.13 0.004
14 H3 H H3 N N N 0 2.799 1.769 1.249
15 H4 H H4 N N N 0 2.819 0.227 2.139
16 H5 H H5 N N N 0 4.266 0.76 1.249
17 H6 H H6 N N N 0 4.265 0.76 -1.25
18 H7 H H7 N N N 0 2.819 0.227 -2.139
19 H8 H H8 N N N 0 2.799 1.769 -1.25
20 H9 H H9 N N N 0 2.847 -1.936 0.89
21 H10 H H10 N N N 0 2.847 -1.936 -0.89
22 H11 H H11 N N N 0 4.294 -1.404 -0.001
23 H12 H H12 N N N 0 1.051 -2.136 0.001
24 H13 H H13 N N N 0 -1.408 -2.18 0.0
25 H14 H H14 N N N 0 -1.464 2.109 0.005
26 O2 O O2 N N Y 0 -3.767 1.101 -0.001
27 H2 H H2 N N Y 0 -4.732 1.038 -0.001



5R0 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C02 C C sing 1.53 N N
2 C04 C02 C C sing 1.53 N N
3 C02 C03 C C sing 1.53 N N
4 C02 C05 C C sing 1.51 N N
5 C05 C10 C C doub 1.38 N Y
6 C05 C06 C C sing 1.38 N Y
7 C10 C09 C C sing 1.38 N Y
8 C06 C07 C C doub 1.38 N Y
9 C09 C08 C C doub 1.4 N Y
10 C07 C08 C C sing 1.4 N Y
11 C08 C1 C C sing 1.48 N N
12 C1 O12 C O doub 1.22 N N
13 C10 H1 C H sing 1.08 N N
14 C01 H3 C H sing 1.09 N N
15 C01 H4 C H sing 1.09 N N
16 C01 H5 C H sing 1.09 N N
17 C03 H6 C H sing 1.09 N N
18 C03 H7 C H sing 1.09 N N
19 C03 H8 C H sing 1.09 N N
20 C04 H9 C H sing 1.09 N N
21 C04 H10 C H sing 1.09 N N
22 C04 H11 C H sing 1.09 N N
23 C06 H12 C H sing 1.08 N N
24 C07 H13 C H sing 1.08 N N
25 C09 H14 C H sing 1.08 N N
26 C1 O2 C O sing 1.35 N N
27 O2 H2 O H sing 0.97 N N



5R0 : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
5R0 5epj Open in New Window Polymer component 1 1
5R0 5epk Open in New Window Polymer component 1 1
5R0 5epl Open in New Window Polymer component 2 1
5R0 5eq0 Open in New Window Polymer component 1 1
5R0 6v2d Open in New Window Polymer component 6 1
5R0 6v2r Open in New Window Polymer component 1 1
5R0 6v2s Open in New Window Polymer component 2 1
5R0 8sp6 Open in New Window Polymer component 6 1