Chemical Components in the PDB

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09V : Summary

Code

09V

One-letter code

X

Molecule name

cyclopropylmethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclopropylmethanol
OpenEye OEToolkits 1.7.6 cyclopropylmethanol

Formula

C4 H8 O

Formal charge

0

Molecular weight

72.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC1CC1
SMILES CACTVS 3.370 OCC1CC1
SMILES OpenEye OEToolkits 1.7.6 C1CC1CO
Canonical SMILES CACTVS 3.370 OCC1CC1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC1CO

IUPAC InChI

InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2

IUPAC InChI key

GUDMZGLFZNLYEY-UHFFFAOYSA-N
09V

wwPDB Information

Atom count

13 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-16

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned



09V : Atoms of Molecule

Total Number of Atoms: 13
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 0.894 -0.382 0.397
2 C2 C C2 N N N 0 -0.33 -0.014 -0.443
3 C3 C C3 N N N 0 -1.668 -0.647 -0.057
4 C4 C C4 N N N 0 -1.415 0.836 0.222
5 H1 H H1 N N N 0 2.878 0.016 0.303
6 H2 H H2 N N N 0 1.008 -1.465 0.419
7 H3 H H3 N N N 0 0.763 -0.0090 1.413
8 H4 H H4 N N N 0 -0.14 0.153 -1.504
9 H5 H H5 N N N 0 -2.358 -0.896 -0.863
10 H6 H H6 N N N 0 -1.676 -1.326 0.795
11 H7 H H7 N N N 0 -1.256 1.132 1.259
12 H8 H H8 N N N 0 -1.938 1.562 -0.4
13 O1 O O1 N N N 0 2.062 0.208 -0.179



09V : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.4297203 N N
2 C1 C2 C C sing 1.5294443 N N
3 C4 C2 C C sing 1.530343 N N
4 C4 C3 C C sing 1.530078 N N
5 C2 C3 C C sing 1.5296826 N N
6 O1 H1 O H sing 0.9669767 N N
7 C1 H2 C H sing 1.0892056 N N
8 C1 H3 C H sing 1.0902046 N N
9 C2 H4 C H sing 1.0907383 N N
10 C3 H5 C H sing 1.0898335 N N
11 C3 H6 C H sing 1.0894995 N N
12 C4 H7 C H sing 1.0900761 N N
13 C4 H8 C H sing 1.0897197 N N



09V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
09V 3ugl Open in New Window Bound ligand 2 1