|
1H1 : Summary
Code
|
1H1
|
One-letter code
|
X
|
Molecule name
|
ethyl (3R)-4-cyano-3-hydroxybutanoate
|
Systematic names
|
|
Formula
|
C7 H11 N O3
|
Formal charge
|
0
|
Molecular weight
|
157.167 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(OCC)CC(O)CC#N |
SMILES
|
CACTVS |
3.370 |
CCOC(=O)C[CH](O)CC#N |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)CC(CC#N)O |
Canonical SMILES
|
CACTVS |
3.370 |
CCOC(=O)C[C@H](O)CC#N |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C[C@@H](CC#N)O |
|
IUPAC InChI | InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1 |
IUPAC InChI key | LOQFROBMBSKWQY-ZCFIWIBFSA-N |
|
wwPDB Information |
Atom count
|
22 (11 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-02-01
|
Last modified at
|
2013-02-15
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
1H1 : Atoms of Molecule
Total Number of Atoms: 22
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O2 |
O |
O2 |
N |
N |
N |
0 |
0.987 |
-1.143 |
0.42 |
2 |
C3 |
C |
C3 |
N |
N |
N |
0 |
1.14 |
0.008 |
0.086 |
3 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.378 |
0.507 |
-0.055 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
3.486 |
-0.393 |
0.211 |
5 |
C1 |
C |
C1 |
N |
N |
N |
0 |
4.807 |
0.348 |
0.0 |
6 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-0.059 |
0.881 |
-0.18 |
7 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-1.339 |
0.072 |
0.045 |
8 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.414 |
-0.978 |
-0.921 |
9 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.554 |
0.99 |
-0.102 |
10 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-3.777 |
0.242 |
0.231 |
11 |
N |
N |
N |
N |
N |
N |
0 |
-4.721 |
-0.336 |
0.489 |
12 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.428 |
-0.746 |
1.241 |
13 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.434 |
-1.244 |
-0.468 |
14 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.866 |
0.701 |
-1.03 |
15 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.859 |
1.199 |
0.679 |
16 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.639 |
-0.327 |
0.2 |
17 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.045 |
1.734 |
0.498 |
18 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.03 |
1.235 |
-1.21 |
19 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.326 |
-0.356 |
1.047 |
20 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.429 |
-0.669 |
-1.837 |
21 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.452 |
1.839 |
0.573 |
22 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.616 |
1.348 |
-1.13 |
1H1 : Chemical Bonds
Total Number of Bonds: 21
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N |
C7 |
N |
C |
trip |
1.14 |
N |
N |
2 |
C7 |
C6 |
C |
C |
sing |
1.47 |
N |
N |
3 |
C6 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
4 |
O3 |
C5 |
O |
C |
sing |
1.43 |
N |
N |
5 |
C5 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
6 |
O1 |
C3 |
O |
C |
sing |
1.34 |
N |
N |
7 |
O1 |
C2 |
O |
C |
sing |
1.45 |
N |
N |
8 |
C4 |
C3 |
C |
C |
sing |
1.51 |
N |
N |
9 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
10 |
C3 |
O2 |
C |
O |
doub |
1.21 |
N |
N |
11 |
C2 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C2 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C1 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C1 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C1 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C4 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C4 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C5 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
19 |
O3 |
H9 |
O |
H |
sing |
0.97 |
N |
N |
20 |
C6 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C6 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
1H1 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1H1 |
4ixt |
Bound ligand
|
1 |
1 |
|