Chemical Components in the PDB

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CUT : Summary

Code

CUT

One-letter code

X

Molecule name

[2,4-bis(oxidanyl)phenyl]-phenyl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [2,4-bis(oxidanyl)phenyl]-phenyl-methanone

Formula

C13 H10 O3

Formal charge

0

Molecular weight

214.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)c2ccc(cc2O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)c2ccc(cc2O)O

IUPAC InChI

InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

IUPAC InChI key

ZXDDPOHVAMWLBH-UHFFFAOYSA-N
CUT

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-05

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned



CUT : Atoms of Molecule

Total Number of Atoms: 26
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 -1.304 0.002 -1.002
2 C13 C C2 N Y N 0 -2.779 -0.22 1.344
3 C01 C C3 N Y N 0 3.965 1.38 0.272
4 C02 C C4 N Y N 0 4.147 0.027 0.044
5 C03 C C5 N Y N 0 3.058 -0.816 -0.022
6 C04 C C6 N Y N 0 1.77 -0.303 0.141
7 C05 C C7 N Y N 0 1.593 1.063 0.371
8 C06 C C8 N Y N 0 2.691 1.895 0.44
9 C07 C C9 N N N 0 0.598 -1.201 0.071
10 O08 O O1 N N N 0 0.758 -2.403 -0.031
11 C09 C C10 N Y N 0 -0.763 -0.642 0.123
12 C11 C C11 N Y N 0 -2.583 0.529 -0.939
13 C12 C C12 N Y N 0 -3.32 0.419 0.232
14 C14 C C13 N Y N 0 -1.522 -0.749 1.293
15 O15 O O2 N N N 0 -4.571 0.941 0.294
16 O16 O O3 N N N 0 -0.577 0.112 -2.141
17 H131 H H1 N N N 0 -3.361 -0.305 2.25
18 H011 H H2 N N N 0 4.821 2.037 0.324
19 H021 H H3 N N N 0 5.144 -0.368 -0.082
20 H031 H H4 N N N 0 3.201 -1.872 -0.2
21 H051 H H5 N N N 0 0.6 1.467 0.497
22 H061 H H6 N N N 0 2.556 2.952 0.618
23 H111 H H7 N N N 0 -3.006 1.026 -1.799
24 H141 H H8 N N N 0 -1.109 -1.243 2.161
25 H151 H H9 N N N 0 -4.599 1.86 0.591
26 H161 H H10 N N N 0 -0.693 -0.626 -2.755



CUT : 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 O15 C12 O C sing 1.36 N N
2 C12 C13 C C doub 1.39 N Y
3 C12 C11 C C sing 1.39 N Y
4 C13 C14 C C sing 1.36 N Y
5 C11 C10 C C doub 1.38 N Y
6 C14 C09 C C doub 1.4 N Y
7 C10 C09 C C sing 1.4 N Y
8 C10 O16 C O sing 1.36 N N
9 C09 C07 C C sing 1.47 N N
10 C06 C05 C C doub 1.38 N Y
11 C06 C01 C C sing 1.38 N Y
12 C05 C04 C C sing 1.4 N Y
13 C01 C02 C C doub 1.38 N Y
14 C07 C04 C C sing 1.48 N N
15 C07 O08 C O doub 1.22 N N
16 C04 C03 C C doub 1.4 N Y
17 C02 C03 C C sing 1.38 N Y
18 C13 H131 C H sing 1.08 N N
19 C01 H011 C H sing 1.08 N N
20 C02 H021 C H sing 1.08 N N
21 C03 H031 C H sing 1.08 N N
22 C05 H051 C H sing 1.08 N N
23 C06 H061 C H sing 1.08 N N
24 C11 H111 C H sing 1.08 N N
25 C14 H141 C H sing 1.08 N N
26 O15 H151 O H sing 0.97 N N
27 O16 H161 O H sing 0.97 N N



CUT : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
CUT 6f66 Open in New Window Bound ligand 2 1
CUT 6ht6 Open in New Window Bound ligand 2 1