|
CRN : Summary
Code
|
CRN
|
One-letter code
|
X
|
Molecule name
|
N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
|
Synonyms
|
CREATINE
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Systematic names
|
|
Formula
|
C4 H9 N3 O2
|
Formal charge
|
0
|
Molecular weight
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131.133 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CN(C(=[N@H])N)C |
SMILES
|
CACTVS |
3.341 |
CN(CC(O)=O)C(N)=N |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN(CC(=O)O)C(=N)N |
Canonical SMILES
|
CACTVS |
3.341 |
CN(CC(O)=O)C(N)=N |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN(CC(=O)O)C(=N)N |
|
IUPAC InChI | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) |
IUPAC InChI key | CVSVTCORWBXHQV-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
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18 (9 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
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Defined at
|
2003-12-30
|
Last modified at
|
2021-03-01
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Status
|
Released
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Obsoleted
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Not Assigned
|
|
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CRN : Atoms of Molecule
Total Number of Atoms: 18
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-0.354 |
-0.202 |
2.971 |
2 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-0.031 |
0.11 |
1.706 |
3 |
O8 |
O |
O8 |
N |
N |
N |
0 |
0.086 |
1.268 |
1.382 |
4 |
C5 |
C |
C5 |
N |
N |
N |
0 |
0.182 |
-0.981 |
0.691 |
5 |
N1 |
N |
N1 |
N |
N |
N |
0 |
0.521 |
-0.385 |
-0.603 |
6 |
C4 |
C |
C4 |
N |
N |
N |
0 |
1.921 |
-0.128 |
-0.947 |
7 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.475 |
-0.067 |
-1.495 |
8 |
N6 |
N |
N6 |
N |
N |
N |
0 |
-1.721 |
-0.296 |
-1.19 |
9 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-0.157 |
0.492 |
-2.71 |
10 |
HO9 |
H |
HO9 |
N |
N |
N |
0 |
-0.491 |
0.499 |
3.623 |
11 |
H51 |
H |
1H5 |
N |
N |
N |
0 |
-0.73 |
-1.569 |
0.592 |
12 |
H52 |
H |
2H5 |
N |
N |
N |
0 |
0.997 |
-1.627 |
1.018 |
13 |
H41 |
H |
1H4 |
N |
N |
N |
0 |
2.562 |
-0.443 |
-0.123 |
14 |
H42 |
H |
2H4 |
N |
N |
N |
0 |
2.184 |
-0.688 |
-1.845 |
15 |
H43 |
H |
3H4 |
N |
N |
N |
0 |
2.061 |
0.936 |
-1.129 |
16 |
HN6 |
H |
HN6 |
N |
N |
N |
0 |
-2.424 |
-0.071 |
-1.819 |
17 |
HN31 |
H |
1HN3 |
N |
N |
N |
0 |
-0.859 |
0.716 |
-3.34 |
18 |
HN32 |
H |
2HN3 |
N |
N |
N |
0 |
0.77 |
0.662 |
-2.938 |
CRN : Chemical Bonds
Total Number of Bonds: 17
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O9 |
C7 |
O |
C |
sing |
1.34 |
N |
N |
2 |
O9 |
HO9 |
O |
H |
sing |
0.97 |
N |
N |
3 |
C7 |
O8 |
C |
O |
doub |
1.21 |
N |
N |
4 |
C7 |
C5 |
C |
C |
sing |
1.51 |
N |
N |
5 |
C5 |
N1 |
C |
N |
sing |
1.46 |
N |
N |
6 |
C5 |
H51 |
C |
H |
sing |
1.09 |
N |
N |
7 |
C5 |
H52 |
C |
H |
sing |
1.09 |
N |
N |
8 |
N1 |
C4 |
N |
C |
sing |
1.46 |
N |
N |
9 |
N1 |
C2 |
N |
C |
sing |
1.37 |
N |
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 |
C2 |
N6 |
C |
N |
doub |
1.3 |
N |
N |
14 |
C2 |
N3 |
C |
N |
sing |
1.37 |
N |
N |
15 |
N6 |
HN6 |
N |
H |
sing |
0.97 |
N |
N |
16 |
N3 |
HN31 |
N |
H |
sing |
0.97 |
N |
N |
17 |
N3 |
HN32 |
N |
H |
sing |
0.97 |
N |
N |
CRN : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CRN |
1v7z |
Bound ligand
|
6 |
1 |
CRN |
3a6j |
Bound ligand
|
5 |
1 |
CRN |
3b6r |
Bound ligand
|
1 |
1 |
|