Chemical Components in the PDB

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A8I : Summary

Code

A8I

One-letter code

X

Molecule name

3-benzoylbenzoic acid

Synonyms

3-(phenylcarbonyl)benzoic acid
benzophenone-3-carboxylic acid
3-carboxybenzophenone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(phenylcarbonyl)benzoic acid

Formula

C14 H10 O3

Formal charge

0

Molecular weight

226.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)

IUPAC InChI key

AXJXRLHTQQONQR-UHFFFAOYSA-N
A8I

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-25

Last modified at

2022-10-21

Status

Released

Obsoleted

Not Assigned



A8I : 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 C15 C C1 N Y N 0 -2.487 -1.94 -0.788
2 C16 C C2 N Y N 0 -3.812 -1.85 -0.4
3 C17 C C3 N N N 0 2.923 -1.397 0.281
4 C12 C C4 N Y N 0 -3.438 0.366 0.429
5 C10 C C5 N Y N 0 2.994 0.99 -0.427
6 C11 C C6 N Y N 0 2.372 2.202 -0.655
7 C05 C C10 N Y N 0 -2.096 0.277 0.05
8 C13 C C7 N Y N 0 -1.626 -0.885 -0.567
9 C14 C C8 N Y N 0 -4.285 -0.699 0.207
10 C04 C C9 N Y N 0 0.267 1.26 0.039
11 C06 C C11 N N N 0 -1.182 1.414 0.285
12 C07 C C12 N Y N 0 0.888 0.034 0.272
13 C08 C C13 N Y N 0 2.256 -0.102 0.038
14 C09 C C14 N Y N 0 1.018 2.344 -0.426
15 O01 O O1 N N N 0 -1.622 2.476 0.68
16 O02 O O2 N N N 0 4.244 -1.527 0.054
17 O03 O O3 N N N 0 2.28 -2.345 0.685
18 H1 H H1 N N N 0 -2.124 -2.841 -1.261
19 H2 H H2 N N N 0 -4.48 -2.681 -0.572
20 H3 H H3 N N N 0 -3.808 1.263 0.902
21 H4 H H4 N N N 0 4.052 0.884 -0.613
22 H5 H H5 N N N 0 2.947 3.042 -1.015
23 H6 H H6 N N N 0 -0.592 -0.956 -0.87
24 H10 H H10 N N N 0 4.636 -2.394 0.227
25 H7 H H7 N N N 0 -5.323 -0.632 0.499
26 H8 H H8 N N N 0 0.313 -0.806 0.631
27 H9 H H9 N N N 0 0.538 3.294 -0.606



A8I : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O03 C17 O C doub 1.21 N N
2 O02 C17 O C sing 1.35 N N
3 C17 C08 C C sing 1.48 N N
4 C10 C08 C C doub 1.4 N Y
5 C10 C11 C C sing 1.38 N Y
6 C08 C07 C C sing 1.39 N Y
7 C11 C09 C C doub 1.38 N Y
8 C07 C04 C C doub 1.39 N Y
9 C09 C04 C C sing 1.4 N Y
10 C04 C06 C C sing 1.48 N N
11 C06 O01 C O doub 1.22 N N
12 C06 C05 C C sing 1.48 N N
13 C05 C12 C C doub 1.4 N Y
14 C05 C13 C C sing 1.4 N Y
15 C12 C14 C C sing 1.38 N Y
16 C13 C15 C C doub 1.38 N Y
17 C14 C16 C C doub 1.38 N Y
18 C15 C16 C C sing 1.38 N Y
19 C15 H1 C H sing 1.08 N N
20 C16 H2 C H sing 1.08 N N
21 C12 H3 C H sing 1.08 N N
22 C10 H4 C H sing 1.08 N N
23 C11 H5 C H sing 1.08 N N
24 C13 H6 C H sing 1.08 N N
25 C14 H7 C H sing 1.08 N N
26 C07 H8 C H sing 1.08 N N
27 C09 H9 C H sing 1.08 N N
28 O02 H10 O H sing 0.97 N N



A8I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A8I 7qb6 Open in New Window Bound ligand 1 1