Chemical Components in the PDB

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CRE : Summary

Code

CRE

One-letter code

X

Molecule name

GERMACRENE A

Systematic names

ProgramVersionName
ACDLabs 10.04 (1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene
OpenEye OEToolkits 1.5.0 (8R)-1,5-dimethyl-8-prop-1-en-2-yl-cyclodeca-1,5-diene

Formula

C15 H24

Formal charge

0

Molecular weight

204.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C1(=CCCC(=CCC(\C(=C)C)CC1)C)C
SMILES CACTVS 3.341 CC(=C)[CH]1CCC(=CCCC(=CC1)C)C
SMILES OpenEye OEToolkits 1.5.0 CC1=CCCC(=CCC(CC1)C(=C)C)C
Canonical SMILES CACTVS 3.341 CC(=C)[C@@H]1CC\C(=C/CC\C(=C\C1)C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CCCC(=CC[C@@H](CC1)C(=C)C)C

IUPAC InChI

InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1

IUPAC InChI key

XMRKUJJDDKYUHV-OAHLLOKOSA-N
CRE

wwPDB Information

Atom count

39 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



CRE : Atoms of Molecule

Total Number of Atoms: 39
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 0.345 -1.666 -1.081
2 C2 C C2 N N N 0 -0.402 -1.397 0.216
3 C3 C C3 N N N 0 -1.517 -0.409 0.004
4 C4 C C4 N N N 0 -2.065 -0.185 -1.384
5 C5 C C5 N N N 0 -2.032 0.257 1.007
6 C6 C C6 N N N 0 -1.566 0.063 2.423
7 C7 C C7 N N N 0 -0.331 0.93 2.7
8 C8 C C8 N N N 0 0.817 0.356 1.904
9 C9 C C9 N N N 0 1.799 -0.577 2.558
10 C10 C C10 N N N 0 0.943 0.692 0.648
11 C11 C C11 N N N 0 1.987 0.043 -0.219
12 C12 C C12 R N N 0 1.294 -0.537 -1.454
13 C13 C C13 N N N 0 0.515 0.554 -2.14
14 C14 C C14 N N N 0 -0.288 0.243 -3.377
15 C15 C C15 N N N 0 0.535 1.774 -1.662
16 H11 H 1H1 N N N 0 -0.378 -1.797 -1.885
17 H12A H 2H1 N N N 0 0.919 -2.587 -0.972
18 H21 H 1H2 N N N 0 -0.82 -2.332 0.589
19 H22 H 2H2 N N N 0 0.293 -0.998 0.954
20 H41 H 1H4 N N N 0 -1.884 -1.07 -1.994
21 H42 H 2H4 N N N 0 -3.138 0.002 -1.325
22 H43 H 3H4 N N N 0 -1.571 0.674 -1.836
23 H51 H 1H5 N N N 0 -2.824 0.972 0.804
24 H61 H 1H6 N N N 0 -2.365 0.346 3.108
25 H62 H 2H6 N N N 0 -1.313 -0.984 2.58
26 H93 H 3H9 N N N 0 1.849 -1.507 1.991
27 H71 H 1H7 N N N 0 -0.521 1.956 2.386
28 H72 H 2H7 N N N 0 -0.092 0.906 3.763
29 H91 H 1H9 N N N 0 2.784 -0.111 2.581
30 H92 H 2H9 N N N 0 1.475 -0.79 3.577
31 H10 H H10 N N N 0 0.295 1.451 0.228
32 H111 H 1H11 N N N 0 2.48 -0.754 0.334
33 H112 H 2H11 N N N 0 2.722 0.786 -0.527
34 H12 H H12 N N N 0 2.051 -0.919 -2.139
35 H141 H 1H14 N N N 0 -0.86 1.124 -3.67
36 H142 H 2H14 N N N 0 0.385 -0.038 -4.186
37 H143 H 3H14 N N N 0 -0.97 -0.58 -3.169
38 H151 H 1H15 N N N 0 1.212 2.028 -0.86
39 H152 H 2H15 N N N 0 -0.125 2.524 -2.069



CRE : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.52 N N
2 C1 C12 C C sing 1.52 N N
3 C1 H11 C H sing 1.09 N N
4 C1 H12A C H sing 1.09 N N
5 C2 C3 C C sing 1.5 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 C4 C C sing 1.51 N N
9 C3 C5 C C doub 1.31 Z N
10 C4 H41 C H sing 1.09 N N
11 C4 H42 C H sing 1.09 N N
12 C4 H43 C H sing 1.09 N N
13 C5 C6 C C sing 1.5 N N
14 C5 H51 C H sing 1.09 N N
15 C6 C7 C C sing 1.53 N N
16 C6 H61 C H sing 1.09 N N
17 C6 H62 C H sing 1.09 N N
18 C7 C8 C C sing 1.51 N N
19 C7 H71 C H sing 1.09 N N
20 C7 H72 C H sing 1.09 N N
21 C8 C9 C C sing 1.5 N N
22 C8 C10 C C doub 1.31 E N
23 C9 H91 C H sing 1.09 N N
24 C9 H92 C H sing 1.09 N N
25 C9 H93 C H sing 1.09 N N
26 C10 C11 C C sing 1.5 N N
27 C10 H10 C H sing 1.08 N N
28 C11 C12 C C sing 1.53 N N
29 C11 H111 C H sing 1.09 N N
30 C11 H112 C H sing 1.09 N N
31 C12 C13 C C sing 1.51 N N
32 C12 H12 C H sing 1.09 N N
33 C13 C14 C C sing 1.51 N N
34 C13 C15 C C doub 1.31 N N
35 C14 H141 C H sing 1.09 N N
36 C14 H142 C H sing 1.09 N N
37 C14 H143 C H sing 1.09 N N
38 C15 H151 C H sing 1.08 N N
39 C15 H152 C H sing 1.08 N N



CRE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CRE 5ik6 Open in New Window Bound ligand 1 1