Chemical Components in the PDB

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PTL : Summary

Code

PTL

One-letter code

X

Molecule name

PENTANAL

Systematic names

ProgramVersionName
ACDLabs 10.04 pentanal
OpenEye OEToolkits 1.5.0 pentanal

Formula

C5 H10 O

Formal charge

0

Molecular weight

86.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCCCC
SMILES CACTVS 3.341 CCCCC=O
SMILES OpenEye OEToolkits 1.5.0 CCCCC=O
Canonical SMILES CACTVS 3.341 CCCCC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC=O

IUPAC InChI

InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

IUPAC InChI key

HGBOYTHUEUWSSQ-UHFFFAOYSA-N
PTL

wwPDB Information

Atom count

16 (6 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

2011-06-04

Status

Released

Obsoleted

Not Assigned



PTL : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.183 -0.393 -1.92
2 O1 O O1 N N N 0 -0.198 0.429 -2.804
3 C2 C C2 N N N 0 0.624 -0.145 -0.673
4 C3 C C3 N N N 0 -0.303 -0.145 0.543
5 C4 C C4 N N N 0 0.516 0.106 1.81
6 C5 C C5 N N N 0 -0.411 0.105 3.026
7 H1 H H1 N N N 0 -0.749 -1.308 -2.024
8 H21 H 1H2 N N N 0 1.122 0.821 -0.749
9 H22 H 2H2 N N N 0 1.37 -0.931 -0.561
10 H31 H 1H3 N N N 0 -0.802 -1.112 0.619
11 H32 H 2H3 N N N 0 -1.05 0.64 0.431
12 H41 H 1H4 N N N 0 1.014 1.073 1.733
13 H42 H 2H4 N N N 0 1.263 -0.679 1.922
14 H51 H 1H5 N N N 0 0.172 0.285 3.929
15 H52 H 2H5 N N N 0 -1.158 0.891 2.914
16 H53 H 3H5 N N N 0 -0.909 -0.86 3.103



PTL : 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 C1 O1 C O doub 1.21 N N
2 C1 C2 C C sing 1.51 N N
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.53 N N
5 C2 H21 C H sing 1.09 N N
6 C2 H22 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C4 C5 C C sing 1.53 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C5 H51 C H sing 1.09 N N
14 C5 H52 C H sing 1.09 N N
15 C5 H53 C H sing 1.09 N N



PTL : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
PTL 1i2a Open in New Window Bound ligand 1 1
PTL 1rek Open in New Window Bound ligand 1 1
PTL 1ykz Open in New Window Bound ligand 2 1