Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

64Z : Summary

Code

64Z

One-letter code

X

Molecule name

Geraniol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3,7-dimethylocta-2,6-dien-1-ol
OpenEye OEToolkits 2.0.4 (2~{E})-3,7-dimethylocta-2,6-dien-1-ol

Formula

C10 H18 O

Formal charge

0

Molecular weight

154.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C/CC\C(=C\CO)C)(\C)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCO
SMILES OpenEye OEToolkits 2.0.4 CC(=CCCC(=CCO)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\CO
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=CCC/C(=C/CO)/C)C

IUPAC InChI

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

IUPAC InChI key

GLZPCOQZEFWAFX-JXMROGBWSA-N
64Z

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-26

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned



64Z : Atoms of Molecule

Total Number of Atoms: 29
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 3.155 0.334 0.047
2 C2 C C2 N N N 0 2.356 -0.703 0.099
3 C3 C C3 N N N 0 0.913 -0.523 0.496
4 C4 C C4 N N N 0 0.008 -1.023 -0.631
5 C5 C C5 N N N 0 -1.435 -0.844 -0.234
6 C6 C C6 N N N 0 -2.088 0.228 -0.608
7 C7 C C7 N N N 0 -3.531 0.408 -0.211
8 C8 C C8 N N N 0 -2.126 -1.897 0.593
9 C9 C C9 N N N 0 2.604 1.721 0.253
10 O O O1 N N N 0 -3.735 1.745 0.251
11 C C C10 N N N 0 4.627 0.138 -0.212
12 H1 H H1 N N N 0 2.731 -1.686 -0.143
13 H2 H H2 N N N 0 0.712 -1.093 1.403
14 H3 H H3 N N N 0 0.716 0.533 0.679
15 H4 H H4 N N N 0 0.209 -0.454 -1.539
16 H5 H H5 N N N 0 0.205 -2.08 -0.814
17 H6 H H6 N N N 0 -1.593 0.983 -1.201
18 H7 H H7 N N N 0 -4.171 0.221 -1.073
19 H8 H H8 N N N 0 -3.779 -0.294 0.585
20 H9 H H9 N N N 0 -1.996 -1.671 1.651
21 H10 H H10 N N N 0 -3.188 -1.909 0.352
22 H11 H H11 N N N 0 -1.692 -2.873 0.374
23 H12 H H12 N N N 0 2.556 1.939 1.32
24 H13 H H13 N N N 0 3.254 2.447 -0.236
25 H14 H H14 N N N 0 1.604 1.782 -0.175
26 H15 H H15 N N N 0 -4.643 1.932 0.525
27 H16 H H16 N N N 0 4.837 -0.925 -0.329
28 H17 H H17 N N N 0 4.909 0.668 -1.122
29 H18 H H18 N N N 0 5.199 0.531 0.629



64Z : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C1 C C sing 1.51 N N
2 C C1 C C sing 1.51 N N
3 C1 C2 C C doub 1.31 N N
4 C2 C3 C C sing 1.51 N N
5 C3 C4 C C sing 1.53 N N
6 C4 C5 C C sing 1.51 N N
7 C8 C5 C C sing 1.51 N N
8 C5 C6 C C doub 1.31 E N
9 O C7 O C sing 1.43 N N
10 C6 C7 C C sing 1.51 N N
11 C2 H1 C H sing 1.08 N N
12 C3 H2 C H sing 1.09 N N
13 C3 H3 C H sing 1.09 N N
14 C4 H4 C H sing 1.09 N N
15 C4 H5 C H sing 1.09 N N
16 C6 H6 C H sing 1.08 N N
17 C7 H7 C H sing 1.09 N N
18 C7 H8 C H sing 1.09 N N
19 C8 H9 C H sing 1.09 N N
20 C8 H10 C H sing 1.09 N N
21 C8 H11 C H sing 1.09 N N
22 C9 H12 C H sing 1.09 N N
23 C9 H13 C H sing 1.09 N N
24 C9 H14 C H sing 1.09 N N
25 O H15 O H sing 0.97 N N
26 C H16 C H sing 1.09 N N
27 C H17 C H sing 1.09 N N
28 C H18 C H sing 1.09 N N



64Z : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
64Z 5g1u Open in New Window Bound ligand 5 1
64Z 5hss Open in New Window Bound ligand 3 1
64Z 6dew Open in New Window Bound ligand 3 1
64Z 6pgs Open in New Window Bound ligand 1 1
64Z 8pwo Open in New Window Bound ligand 4 1