Chemical Components in the PDB

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3HY : Summary

Code

3HY

One-letter code

X

Molecule name

3-(hydroxymethyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(hydroxymethyl)phenol
OpenEye OEToolkits 1.7.6 3-(hydroxymethyl)phenol

Formula

C7 H8 O2

Formal charge

0

Molecular weight

124.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1cc(O)ccc1
SMILES CACTVS 3.385 OCc1cccc(O)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)O)CO
Canonical SMILES CACTVS 3.385 OCc1cccc(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)O)CO

IUPAC InChI

InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

IUPAC InChI key

OKVJCVWFVRATSG-UHFFFAOYSA-N
3HY

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-03

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned



3HY : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C4 N Y N 0 0.494 1.435 0.112
2 C5 C C5 N Y N 0 -0.812 1.819 -0.127
3 C6 C C6 N Y N 0 -1.815 0.87 -0.178
4 C7 C C7 N Y N 0 -1.509 -0.47 0.01
5 C8 C C8 N Y N 0 -0.197 -0.853 0.25
6 C2 C C2 N N N 0 2.227 -0.316 0.555
7 O1 O O1 N N N 0 2.877 -0.594 -0.687
8 C3 C C3 N Y N 0 0.802 0.099 0.294
9 O2 O O2 N N N 0 -2.493 -1.406 -0.04
10 H1 H H1 N N N 0 1.276 2.179 0.152
11 H2 H H2 N N N 0 -1.05 2.863 -0.273
12 H3 H H3 N N N 0 -2.835 1.17 -0.365
13 H4 H H4 N N N 0 0.044 -1.896 0.392
14 H5 H H5 N N N 0 2.237 -1.21 1.178
15 H6 H H6 N N N 0 2.752 0.49 1.067
16 H7 H H7 N N N 0 3.799 -0.868 -0.596
17 H8 H H8 N N N 0 -2.647 -1.769 -0.923



3HY : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C sing 1.4291074 N N
2 C2 C3 C C sing 1.5069741 N N
3 C8 C3 C C doub 1.3806669 N Y
4 C8 C7 C C sing 1.3876718 N Y
5 C3 C4 C C sing 1.3830705 N Y
6 O2 C7 O C sing 1.3589894 N N
7 C7 C6 C C doub 1.3872924 N Y
8 C4 C5 C C doub 1.3821045 N Y
9 C6 C5 C C sing 1.381742 N Y
10 C4 H1 C H sing 1.0801203 N N
11 C5 H2 C H sing 1.0806924 N N
12 C6 H3 C H sing 1.0795226 N N
13 C8 H4 C H sing 1.0798583 N N
14 C2 H5 C H sing 1.0897087 N N
15 C2 H6 C H sing 1.0896811 N N
16 O1 H7 O H sing 0.9661475 N N
17 O2 H8 O H sing 0.96704394 N N



3HY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3HY 4msf Open in New Window Bound ligand 1 1