Chemical Components in the PDB

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PY7 : Summary

Code

PY7

One-letter code

X

Molecule name

PYRIDIN-4-YLMETHANOL

Synonyms

4-PYRIDYLCARBINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 pyridin-4-ylmethanol
OpenEye OEToolkits 1.5.0 pyridin-4-ylmethanol

Formula

C6 H7 N O

Formal charge

0

Molecular weight

109.126 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCc1ccncc1
SMILES CACTVS 3.341 OCc1ccncc1
SMILES OpenEye OEToolkits 1.5.0 c1cnccc1CO
Canonical SMILES CACTVS 3.341 OCc1ccncc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnccc1CO

IUPAC InChI

InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2

IUPAC InChI key

PTMBWNZJOQBTBK-UHFFFAOYSA-N
PY7

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



PY7 : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -2.231 0.0 -0.214
2 C2 C C2 N Y N 0 -1.599 1.152 -0.097
3 C3 C C3 N Y N 0 -0.242 1.191 0.162
4 C4 C C4 N Y N 0 0.456 0.0 0.288
5 C5 C C5 N Y N 0 -0.241 -1.191 0.159
6 C6 C C6 N Y N 0 -1.599 -1.152 -0.094
7 C7 C C7 N N N 0 1.938 0.001 0.565
8 O8 O O8 N N N 0 2.653 -0.001 -0.672
9 H2 H H2 N N N 0 -2.15 2.075 -0.202
10 H3 H H3 N N N 0 0.269 2.138 0.256
11 H5 H H5 N N N 0 0.27 -2.137 0.255
12 H6 H H6 N N N 0 -2.15 -2.076 -0.196
13 H71 H 1H7 N N N 0 2.201 -0.888 1.138
14 H72 H 2H7 N N N 0 2.2 0.892 1.135
15 HO8 H HO8 N N N 0 3.595 0.0 -0.451



PY7 : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.32 N Y
2 N1 C6 N C doub 1.32 N Y
3 C2 C3 C C doub 1.38 N Y
4 C2 H2 C H sing 1.08 N N
5 C3 C4 C C sing 1.39 N Y
6 C3 H3 C H sing 1.08 N N
7 C4 C5 C C doub 1.39 N Y
8 C4 C7 C C sing 1.51 N N
9 C5 C6 C C sing 1.38 N Y
10 C5 H5 C H sing 1.08 N N
11 C6 H6 C H sing 1.08 N N
12 C7 O8 C O sing 1.43 N N
13 C7 H71 C H sing 1.09 N N
14 C7 H72 C H sing 1.09 N N
15 O8 HO8 O H sing 0.97 N N



PY7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PY7 2eur Open in New Window Bound ligand 1 1