Chemical Components in the PDB

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4IA : Summary

Code

4IA

One-letter code

X

Molecule name

4-propan-2-ylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-propan-2-ylbenzoic acid

Formula

C10 H12 O2

Formal charge

0

Molecular weight

164.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC(C)c1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)c1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

IUPAC InChI key

CKMXAIVXVKGGFM-UHFFFAOYSA-N
4IA

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-08

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned



4IA : Atoms of Molecule

Total Number of Atoms: 24
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 -2.807 -0.043 0.002
2 C01 C C2 N N N 0 3.491 -0.331 1.25
3 C02 C C3 N N N 0 2.933 0.353 0.0
4 C03 C C4 N N N 0 3.491 -0.332 -1.249
5 C04 C C5 N Y N 0 1.429 0.249 0.001
6 C05 C C6 N Y N 0 0.66 1.399 0.001
7 C06 C C7 N Y N 0 -0.717 1.311 0.001
8 C07 C C8 N Y N 0 -1.333 0.058 0.001
9 C08 C C9 N Y N 0 -0.551 -1.098 0.001
10 C09 C C10 N Y N 0 0.825 -0.996 -0.005
11 O11 O O1 N N N 0 -3.485 0.965 -0.003
12 O12 O O2 N N N 0 -3.399 -1.253 0.002
13 H011 H H1 N N N 0 4.579 -0.257 1.25
14 H012 H H2 N N N 0 3.094 0.156 2.14
15 H013 H H3 N N N 0 3.2 -1.382 1.25
16 H021 H H4 N N N 0 3.225 1.403 0.0
17 H031 H H5 N N N 0 3.093 0.156 -2.139
18 H032 H H6 N N N 0 4.579 -0.257 -1.249
19 H033 H H7 N N N 0 3.2 -1.382 -1.249
20 H051 H H8 N N N 0 1.138 2.367 0.0
21 H061 H H9 N N N 0 -1.316 2.21 0.001
22 H081 H H10 N N N 0 -1.021 -2.07 -0.003
23 H091 H H11 N N N 0 1.432 -1.889 -0.005
24 H1 H H12 N N N 0 -4.366 -1.269 0.002



4IA : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O11 C10 O C doub 1.21 N N
2 C08 C09 C C doub 1.38 N Y
3 C08 C07 C C sing 1.4 N Y
4 C10 O12 C O sing 1.35 N N
5 C10 C07 C C sing 1.48 N N
6 C09 C04 C C sing 1.38 N Y
7 C07 C06 C C doub 1.4 N Y
8 C03 C02 C C sing 1.53 N N
9 C04 C02 C C sing 1.51 N N
10 C04 C05 C C doub 1.38 N Y
11 C06 C05 C C sing 1.38 N Y
12 C02 C01 C C sing 1.53 N N
13 C01 H011 C H sing 1.09 N N
14 C01 H012 C H sing 1.09 N N
15 C01 H013 C H sing 1.09 N N
16 C02 H021 C H sing 1.09 N N
17 C03 H031 C H sing 1.09 N N
18 C03 H032 C H sing 1.09 N N
19 C03 H033 C H sing 1.09 N N
20 C05 H051 C H sing 1.08 N N
21 C06 H061 C H sing 1.08 N N
22 C08 H081 C H sing 1.08 N N
23 C09 H091 C H sing 1.08 N N
24 O12 H1 O H sing 0.97 N N



4IA : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
4IA 5kdb Open in New Window Bound ligand 1 1
4IA 6oox Open in New Window Bound ligand 1 1