Chemical Components in the PDB

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4M4 : Summary

Code

4M4

One-letter code

X

Molecule name

2-Methoxy-4-vinylphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethenyl-2-methoxyphenol
OpenEye OEToolkits 1.9.2 4-ethenyl-2-methoxy-phenol

Formula

C9 H10 O2

Formal charge

0

Molecular weight

150.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(O)c(OC)cc(cc1)\C=C
SMILES CACTVS 3.385 COc1cc(C=C)ccc1O
SMILES OpenEye OEToolkits 1.9.2 COc1cc(ccc1O)C=C
Canonical SMILES CACTVS 3.385 COc1cc(C=C)ccc1O
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1cc(ccc1O)C=C

IUPAC InChI

InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

IUPAC InChI key

YOMSJEATGXXYPX-UHFFFAOYSA-N
4M4

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



4M4 : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C1 N Y N 0 -1.023 -1.158 0.015
2 C2 C C2 N Y N 0 -1.02 0.234 0.007
3 C1 C C3 N N N 0 -2.118 2.344 0.001
4 C5 C C4 N Y N 0 1.375 -1.176 0.011
5 C4 C C5 N Y N 0 0.176 -1.857 0.02
6 C6 C C6 N Y N 0 1.385 0.22 -0.003
7 O1 O O1 N N N 0 -2.196 0.917 0.009
8 C7 C C7 N Y N 0 0.179 0.923 -0.002
9 O8 O O2 N N N 0 -2.202 -1.834 0.024
10 C9 C C8 N N N 0 2.669 0.951 -0.013
11 C10 C C9 N N N 0 3.813 0.282 -0.009
12 H1 H H1 N N N 0 -1.581 2.684 0.886
13 H2 H H2 N N N 0 -1.59 2.673 -0.894
14 H3 H H3 N N N 0 -3.125 2.762 0.003
15 H4 H H4 N N N 0 2.306 -1.722 0.014
16 H5 H H5 N N N 0 0.169 -2.937 0.031
17 H6 H H6 N N N 0 0.183 2.003 -0.012
18 H7 H H7 N N N 0 -2.547 -2.035 -0.856
19 H8 H H8 N N N 0 2.675 2.031 -0.023
20 H9 H H9 N N N 0 4.752 0.816 -0.016
21 H10 H H10 N N N 0 3.807 -0.798 0.002



4M4 : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C doub 1.38 N Y
2 C5 C6 C C sing 1.4 N Y
3 C9 C6 C C sing 1.48 N N
4 C9 C10 C C doub 1.33 N N
5 C4 C3 C C sing 1.39 N Y
6 C6 C7 C C doub 1.4 N Y
7 C3 O8 C O sing 1.36 N N
8 C3 C2 C C doub 1.39 N Y
9 C7 C2 C C sing 1.38 N Y
10 C2 O1 C O sing 1.36 N N
11 O1 C1 O C sing 1.43 N N
12 C1 H1 C H sing 1.09 N N
13 C1 H2 C H sing 1.09 N N
14 C1 H3 C H sing 1.09 N N
15 C5 H4 C H sing 1.08 N N
16 C4 H5 C H sing 1.08 N N
17 C7 H6 C H sing 1.08 N N
18 O8 H7 O H sing 0.97 N N
19 C9 H8 C H sing 1.08 N N
20 C10 H9 C H sing 1.08 N N
21 C10 H10 C H sing 1.08 N N



4M4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4M4 4zaa Open in New Window Bound ligand 2 1