Chemical Components in the PDB

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OXR : Summary

Code

OXR

One-letter code

X

Molecule name

4-OXORETINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-oxoretinol
OpenEye OEToolkits 1.5.0 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

Formula

C20 H28 O2

Formal charge

0

Molecular weight

300.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(\C=C\C(=C\C=C\C(=C\CO)C)C)C(C)(C)CC1)C
SMILES CACTVS 3.341 CC(=CCO)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C
Canonical SMILES CACTVS 3.341 CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C

IUPAC InChI

InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+

IUPAC InChI key

PLIUCYCUYQIBDZ-RMWYGNQTSA-N
OXR

wwPDB Information

Atom count

50 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



OXR : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0
2 C4 C C4 N N N 0
3 C3 C C3 N N N 0
4 C2 C C2 N N N 0
5 C1 C C1 N N N 0
6 C17 C C17 N N N 0
7 C16 C C16 N N N 0
8 C5 C C5 N N N 0
9 C18 C C18 N N N 0
10 C6 C C6 N N N 0
11 C7 C C7 N N N 0
12 C8 C C8 N N N 0
13 C9 C C9 N N N 0
14 C19 C C19 N N N 0
15 C10 C C10 N N N 0
16 C11 C C11 N N N 0
17 C12 C C12 N N N 0
18 C13 C C13 N N N 0
19 C20 C C20 N N N 0
20 C14 C C14 N N N 0
21 C15 C C15 N N N 0
22 O1 O O1 N N N 0
23 H31 H 1H3 N N N 0
24 H32 H 2H3 N N N 0
25 H21 H 1H2 N N N 0
26 H22 H 2H2 N N N 0
27 H171 H 1H17 N N N 0
28 H172 H 2H17 N N N 0
29 H173 H 3H17 N N N 0
30 H161 H 1H16 N N N 0
31 H162 H 2H16 N N N 0
32 H163 H 3H16 N N N 0
33 H181 H 1H18 N N N 0
34 H182 H 2H18 N N N 0
35 H183 H 3H18 N N N 0
36 H7 H H7 N N N 0
37 H8 H H8 N N N 0
38 H191 H 1H19 N N N 0
39 H192 H 2H19 N N N 0
40 H193 H 3H19 N N N 0
41 H10 H H10 N N N 0
42 H11 H H11 N N N 0
43 H12 H H12 N N N 0
44 H201 H 1H20 N N N 0
45 H202 H 2H20 N N N 0
46 H203 H 3H20 N N N 0
47 H14 H H14 N N N 0
48 H151 H 1H15 N N N 0
49 H152 H 2H15 N N N 0
50 HO1 H HO1 N N N 0



OXR : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C4 O C doub N N
2 C4 C3 C C sing N N
3 C4 C5 C C sing N N
4 C3 C2 C C sing N N
5 C3 H31 C H sing N N
6 C3 H32 C H sing N N
7 C2 C1 C C sing N N
8 C2 H21 C H sing N N
9 C2 H22 C H sing N N
10 C1 C17 C C sing N N
11 C1 C16 C C sing N N
12 C1 C6 C C sing N N
13 C17 H171 C H sing N N
14 C17 H172 C H sing N N
15 C17 H173 C H sing N N
16 C16 H161 C H sing N N
17 C16 H162 C H sing N N
18 C16 H163 C H sing N N
19 C5 C18 C C sing N N
20 C5 C6 C C doub N N
21 C18 H181 C H sing N N
22 C18 H182 C H sing N N
23 C18 H183 C H sing N N
24 C6 C7 C C sing N N
25 C7 C8 C C doub E N
26 C7 H7 C H sing N N
27 C8 C9 C C sing N N
28 C8 H8 C H sing N N
29 C9 C19 C C sing N N
30 C9 C10 C C doub E N
31 C19 H191 C H sing N N
32 C19 H192 C H sing N N
33 C19 H193 C H sing N N
34 C10 C11 C C sing N N
35 C10 H10 C H sing N N
36 C11 C12 C C doub E N
37 C11 H11 C H sing N N
38 C12 C13 C C sing N N
39 C12 H12 C H sing N N
40 C13 C20 C C sing N N
41 C13 C14 C C doub E N
42 C20 H201 C H sing N N
43 C20 H202 C H sing N N
44 C20 H203 C H sing N N
45 C14 C15 C C sing N N
46 C14 H14 C H sing N N
47 C15 O1 C O sing N N
48 C15 H151 C H sing N N
49 C15 H152 C H sing N N
50 O1 HO1 O H sing N N



OXR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OXR 1x8l Open in New Window Bound ligand 2 1