Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

POL : Summary

Code

POL

One-letter code

X

Molecule name

N-PROPANOL

Synonyms

1-PROPONOL

Systematic names

ProgramVersionName
ACDLabs 10.04 propan-1-ol
OpenEye OEToolkits 1.5.0 propan-1-ol

Formula

C3 H8 O

Formal charge

0

Molecular weight

60.095 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCC
SMILES CACTVS 3.341 CCCO
SMILES OpenEye OEToolkits 1.5.0 CCCO
Canonical SMILES CACTVS 3.341 CCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCO

IUPAC InChI

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

IUPAC InChI key

BDERNNFJNOPAEC-UHFFFAOYSA-N
POL

wwPDB Information

Atom count

12 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



POL : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 0.173 0.0 -1.793
2 C1 C C1 N N N 0 -0.492 0.0 -0.528
3 C2 C C2 N N N 0 0.546 0.0 0.594
4 C3 C C3 N N N 0 -0.166 0.0 1.948
5 HO H HO N N N 0 -0.515 0.0 -2.471
6 H11 H 1H1 N N N 0 -1.116 -0.89 -0.446
7 H12 H 2H1 N N N 0 -1.116 0.89 -0.446
8 H21 H 1H2 N N N 0 1.17 0.89 0.512
9 H22 H 2H2 N N N 0 1.17 -0.89 0.512
10 H31 H 1H3 N N N 0 0.573 0.0 2.748
11 H32 H 2H3 N N N 0 -0.79 0.89 2.03
12 H33 H 3H3 N N N 0 -0.79 -0.89 2.03



POL : Chemical Bonds

Total Number of Bonds: 11
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C1 O C sing 1.43 N N
2 O HO O H sing 0.97 N N
3 C1 C2 C C sing 1.53 N N
4 C1 H11 C H sing 1.09 N N
5 C1 H12 C H sing 1.09 N N
6 C2 C3 C C sing 1.53 N N
7 C2 H21 C H sing 1.09 N N
8 C2 H22 C H sing 1.09 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 C3 H33 C H sing 1.09 N N



POL : Used in PDB Entries

Total Number of PDB Entries: 87
Ligand Code PDB Entry ID Type Total Distinct
POL 1al4 Open in New Window Bound ligand 10 1
POL 1jse Open in New Window Bound ligand 1 1
POL 1oog Open in New Window Bound ligand 2 1
POL 2q1p Open in New Window Bound ligand 1 1
POL 2wo1 Open in New Window Bound ligand 5 1
POL 2wsb Open in New Window Bound ligand 8 1
POL 2xkl Open in New Window Bound ligand 1 1
POL 3cl1 Open in New Window Bound ligand 1 1
POL 3dwq Open in New Window Bound ligand 4 1
POL 3mhe Open in New Window Bound ligand 1 1
POL 3p5z Open in New Window Bound ligand 2 1
POL 3rt5 Open in New Window Bound ligand 1 1
POL 4d3i Open in New Window Bound ligand 2 1
POL 4d3j Open in New Window Bound ligand 1 1
POL 4d3m Open in New Window Bound ligand 2 1
POL 4d3n Open in New Window Bound ligand 3 1
POL 4d3o Open in New Window Bound ligand 1 1
POL 4d3t Open in New Window Bound ligand 2 1
POL 4d3u Open in New Window Bound ligand 3 1
POL 4d3v Open in New Window Bound ligand 3 1
POL 4d7h Open in New Window Bound ligand 1 1
POL 4d7j Open in New Window Bound ligand 1 1
POL 4ucf Open in New Window Bound ligand 1 1
POL 4ug6 Open in New Window Bound ligand 2 1
POL 4ugf Open in New Window Bound ligand 1 1
POL 4ugi Open in New Window Bound ligand 3 1
POL 4uqr Open in New Window Bound ligand 1 1
POL 4uzs Open in New Window Bound ligand 5 1
POL 4y69 Open in New Window Polymer component 2 1
POL 4y6a Open in New Window Polymer component 2 1
POL 4y6v Open in New Window Polymer component 2 1
POL 4y6z Open in New Window Polymer component 6 1
POL 4y70 Open in New Window Polymer component 4 1
POL 4y74 Open in New Window Polymer component 6 1
POL 4y75 Open in New Window Polymer component 4 1
POL 4y77 Open in New Window Polymer component 6 1
POL 4y78 Open in New Window Polymer component 6 1
POL 4y7w Open in New Window Polymer component 6 1
POL 4y7x Open in New Window Polymer component 2 1
POL 4y7y Open in New Window Polymer component 4 1
POL 4y80 Open in New Window Polymer component 6 1
POL 4y81 Open in New Window Polymer component 4 1
POL 4y82 Open in New Window Polymer component 6 1
POL 4y8i Open in New Window Polymer component 6 1
POL 4y8j Open in New Window Polymer component 6 1
POL 4y8k Open in New Window Polymer component 4 1
POL 4y8n Open in New Window Polymer component 2 1
POL 4y8o Open in New Window Polymer component 4 1
POL 4y8p Open in New Window Polymer component 6 1
POL 4y8q Open in New Window Polymer component 4 1
POL 4y8s Open in New Window Polymer component 6 1
POL 4y8t Open in New Window Polymer component 2 1
POL 4y8u Open in New Window Polymer component 2 1
POL 4y9z Open in New Window Polymer component 6 1
POL 4ya0 Open in New Window Polymer component 2 1
POL 4ya2 Open in New Window Polymer component 6 1
POL 4ya3 Open in New Window Polymer component 2 1
POL 4ya5 Open in New Window Polymer component 2 1
POL 4ya7 Open in New Window Polymer component 6 1
POL 4ya9 Open in New Window Polymer component 6 1
POL 4ylq Open in New Window Bound ligand 1 1
POL 5e7w Open in New Window Bound ligand 1 1
POL 5ej0 Open in New Window Bound ligand 1 1
POL 5g67 Open in New Window Bound ligand 1 1
POL 5g68 Open in New Window Bound ligand 4 1
POL 5g69 Open in New Window Bound ligand 2 1
POL 5med Open in New Window Bound ligand 2 1
POL 5mek Open in New Window Bound ligand 5 1
POL 5o36 Open in New Window Bound ligand 1 1
POL 5wqf Open in New Window Bound ligand 3 1
POL 6ejx Open in New Window Bound ligand 4 1
POL 6fxj Open in New Window Bound ligand 10 1
POL 6ix6 Open in New Window Bound ligand 1 1
POL 6jd0 Open in New Window Bound ligand 10 1
POL 6lzn Open in New Window Bound ligand 1 1
POL 6xcx Open in New Window Bound ligand 2 1
POL 6xk3 Open in New Window Bound ligand 1 1
POL 6xk7 Open in New Window Bound ligand 1 1
POL 6xk8 Open in New Window Bound ligand 1 1
POL 6xmc Open in New Window Bound ligand 1 1
POL 6zm2 Open in New Window Bound ligand 9 1
POL 7bat Open in New Window Bound ligand 3 1
POL 7baw Open in New Window Bound ligand 3 1
POL 7q1t Open in New Window Bound ligand 2 1
POL 7r6w Open in New Window Bound ligand 2 1
POL 7rcz Open in New Window Bound ligand 1 1
POL 8a1g Open in New Window Bound ligand 7 1