Chemical Components in the PDB

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OX3 : Summary

Code

OX3

One-letter code

X

Molecule name

4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime
OpenEye OEToolkits 1.5.0 [(4-hydroxyphenyl)methylideneamino] cyclohexanecarboxylate

Formula

C14 H17 N O3

Formal charge

0

Molecular weight

247.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O\N=C\c1ccc(O)cc1)C2CCCCC2
SMILES CACTVS 3.341 Oc1ccc(cc1)C=NOC(=O)C2CCCCC2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=NOC(=O)C2CCCCC2)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=NOC(=O)C2CCCCC2)O

IUPAC InChI

InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+

IUPAC InChI key

YWZBYSBZDQWXGQ-XNTDXEJSSA-N
OX3

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



OX3 : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.945 6.406 3.366
2 O1 O O1 N N N 0 -0.605 7.46 4.158
3 C2 C C2 N Y N 0 -2.236 6.311 2.848
4 C3 C C3 N Y N 0 -2.585 5.231 2.037
5 C4 C C4 N Y N 0 -1.637 4.26 1.755
6 C5 C C5 N Y N 0 -0.35 4.341 2.263
7 C6 C C6 N Y N 0 -0.002 5.421 3.074
8 C7 C C7 N N N 0 -2.005 3.12 0.899
9 N8 N N8 N N N 0 -1.166 2.183 0.599
10 O9 O O9 N N N 0 -1.81 1.25 -0.223
11 C10 C C10 N N N 0 -0.922 0.262 -0.538
12 O10 O O10 N N N 0 0.244 0.179 -0.175
13 C11 C C11 N N N 0 -1.596 -0.748 -1.419
14 C12 C C12 N N N 0 -2.277 -1.816 -0.562
15 C13 C C13 N N N 0 -2.897 -2.917 -1.419
16 H2 H H2 N N N 0 -2.975 7.076 3.072
17 C14 C C14 N N N 0 -1.875 -3.531 -2.372
18 C15 C C15 N N N 0 -1.2 -2.467 -3.232
19 C16 C C16 N N N 0 -0.576 -1.366 -2.379
20 HO1 H HO1 N N N 0 -1.242 7.555 4.883
21 H3 H H3 N N N 0 -3.594 5.168 1.638
22 H5 H H5 N N N 0 0.392 3.579 2.041
23 H6 H H6 N N N 0 1.006 5.489 3.474
24 H7 H H7 N N N 0 -3.042 3.096 0.515
25 H11 H H11 N N N 0 -2.356 -0.207 -1.997
26 H121 H 1H12 N N N 0 -3.053 -1.357 0.063
27 H122 H 2H12 N N N 0 -1.55 -2.261 0.13
28 H131 H 1H13 N N N 0 -3.732 -2.502 -1.998
29 H132 H 2H13 N N N 0 -3.314 -3.697 -0.773
30 H141 H 1H14 N N N 0 -1.115 -4.069 -1.794
31 H142 H 2H14 N N N 0 -2.368 -4.268 -3.016
32 H151 H 1H15 N N N 0 -0.428 -2.932 -3.856
33 H152 H 2H15 N N N 0 -1.938 -2.026 -3.913
34 H161 H 1H16 N N N 0 0.268 -1.779 -1.812
35 H162 H 2H16 N N N 0 -0.157 -0.589 -3.031



OX3 : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C6 C C sing 1.39 N Y
2 C1 O1 C O sing 1.36 N N
3 C1 C2 C C doub 1.39 N Y
4 O1 HO1 O H sing 0.97 N N
5 C2 C3 C C sing 1.39 N Y
6 C2 H2 C H sing 1.09 N N
7 C3 C4 C C doub 1.39 N Y
8 C3 H3 C H sing 1.09 N N
9 C4 C5 C C sing 1.39 N Y
10 C4 C7 C C sing 1.47 N N
11 C5 C6 C C doub 1.39 N Y
12 C5 H5 C H sing 1.09 N N
13 C6 H6 C H sing 1.09 N N
14 C7 N8 C N doub 1.29 N N
15 C7 H7 C H sing 1.11 N N
16 N8 O9 N O sing 1.4 N N
17 O9 C10 O C sing 1.37 N N
18 C10 C11 C C sing 1.5 N N
19 C10 O10 C O doub 1.22 N N
20 C11 C12 C C sing 1.53 N N
21 C11 C16 C C sing 1.53 N N
22 C11 H11 C H sing 1.1 N N
23 C12 C13 C C sing 1.53 N N
24 C12 H121 C H sing 1.1 N N
25 C12 H122 C H sing 1.1 N N
26 C13 C14 C C sing 1.53 N N
27 C13 H131 C H sing 1.1 N N
28 C13 H132 C H sing 1.1 N N
29 C14 C15 C C sing 1.53 N N
30 C14 H141 C H sing 1.1 N N
31 C14 H142 C H sing 1.1 N N
32 C15 C16 C C sing 1.53 N N
33 C15 H151 C H sing 1.1 N N
34 C15 H152 C H sing 1.1 N N
35 C16 H161 C H sing 1.1 N N
36 C16 H162 C H sing 1.1 N N



OX3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OX3 2ooh Open in New Window Bound ligand 2 1