Chemical Components in the PDB

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MJ5 : Summary

Code

MJ5

One-letter code

X

Molecule name

5-methyl-2-phenoxyphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-2-phenoxyphenol
OpenEye OEToolkits 1.7.6 5-methyl-2-phenoxy-phenol

Formula

C13 H12 O2

Formal charge

0

Molecular weight

200.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1ccccc1)c2ccc(cc2O)C
SMILES CACTVS 3.370 Cc1ccc(Oc2ccccc2)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)O)Oc2ccccc2
Canonical SMILES CACTVS 3.370 Cc1ccc(Oc2ccccc2)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)O)Oc2ccccc2

IUPAC InChI

InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3

IUPAC InChI key

HUPPMDCSGSHZHI-UHFFFAOYSA-N
MJ5

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-15

Last modified at

2013-05-31

Status

Released

Obsoleted

Not Assigned



MJ5 : 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 CAA C CAA N N N 0 4.274 1.739 0.186
2 OAB O OAB N N N 0 1.893 -2.49 -0.322
3 CAC C CAC N Y N 0 -4.082 0.89 -0.025
4 CAD C CAD N Y N 0 -3.234 0.984 -1.112
5 CAE C CAE N Y N 0 -3.742 0.095 1.054
6 CAF C CAF N Y N 0 -2.043 0.285 -1.124
7 CAG C CAG N Y N 0 -2.552 -0.607 1.048
8 CAH C CAH N Y N 0 1.776 1.597 0.258
9 CAI C CAI N Y N 0 0.597 0.877 0.201
10 CAJ C CAJ N Y N 0 3.032 -0.418 -0.072
11 OAK O OAK N N N 0 -0.528 -1.203 -0.051
12 CAL C CAL N Y N 0 2.991 0.95 0.123
13 CAM C CAM N Y N 0 1.854 -1.145 -0.13
14 CAN C CAN N Y N 0 -1.698 -0.514 -0.042
15 CAO C CAO N Y N 0 0.631 -0.495 0.007
16 HAA H HAA N N N 0 4.62 1.786 1.219
17 HAAA H HAAA N N N 0 5.03 1.253 -0.429
18 HAAB H HAAB N N N 0 4.098 2.749 -0.184
19 HOAB H HOAB N N N 0 1.936 -3.003 0.497
20 HAC H HAC N N N 0 -5.011 1.441 -0.016
21 HAD H HAD N N N 0 -3.502 1.605 -1.954
22 HAE H HAE N N N 0 -4.406 0.023 1.902
23 HAF H HAF N N N 0 -1.38 0.358 -1.973
24 HAG H HAG N N N 0 -2.286 -1.227 1.891
25 HAH H HAH N N N 0 1.749 2.666 0.405
26 HAI H HAI N N N 0 -0.35 1.385 0.308
27 HAJ H HAJ N N N 0 3.983 -0.92 -0.178



MJ5 : 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 CAA CAL C C sing 1.51 N N
2 OAB CAM O C sing 1.36 N N
3 CAC CAD C C doub 1.38 N Y
4 CAC CAE C C sing 1.38 N Y
5 CAD CAF C C sing 1.38 N Y
6 CAE CAG C C doub 1.38 N Y
7 CAF CAN C C doub 1.39 N Y
8 CAG CAN C C sing 1.39 N Y
9 CAH CAI C C doub 1.38 N Y
10 CAH CAL C C sing 1.38 N Y
11 CAI CAO C C sing 1.39 N Y
12 CAJ CAL C C doub 1.38 N Y
13 CAJ CAM C C sing 1.39 N Y
14 OAK CAN O C sing 1.36 N N
15 OAK CAO O C sing 1.36 N N
16 CAM CAO C C doub 1.39 N Y
17 CAA HAA C H sing 1.09 N N
18 CAA HAAA C H sing 1.09 N N
19 CAA HAAB C H sing 1.09 N N
20 OAB HOAB O H sing 0.97 N N
21 CAC HAC C H sing 1.08 N N
22 CAD HAD C H sing 1.08 N N
23 CAE HAE C H sing 1.08 N N
24 CAF HAF C H sing 1.08 N N
25 CAG HAG C H sing 1.08 N N
26 CAH HAH C H sing 1.08 N N
27 CAI HAI C H sing 1.08 N N
28 CAJ HAJ C H sing 1.08 N N



MJ5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MJ5 4bnj Open in New Window Bound ligand 8 1