|
1A5 : Summary
Code
|
1A5
|
One-letter code
|
X
|
Molecule name
|
4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
|
Systematic names
|
|
Formula
|
C10 H10 N2 O3
|
Formal charge
|
0
|
Molecular weight
|
206.198 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c2ccc(N1C(=O)OCC1)cc2)N |
SMILES
|
CACTVS |
3.370 |
NC(=O)c1ccc(cc1)N2CCOC2=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)N)N2CCOC2=O |
Canonical SMILES
|
CACTVS |
3.370 |
NC(=O)c1ccc(cc1)N2CCOC2=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)N)N2CCOC2=O |
|
IUPAC InChI | InChI=1S/C10H10N2O3/c11-9(13)7-1-3-8(4-2-7)12-5-6-15-10(12)14/h1-4H,5-6H2,(H2,11,13) |
IUPAC InChI key | JCCXXVVOGZSZPQ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
25 (15 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-11-15
|
Last modified at
|
2013-03-29
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
1A5 : Atoms of Molecule
Total Number of Atoms: 25
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
OAC |
O |
OAC |
N |
N |
N |
0 |
-2.303 |
1.943 |
0.104 |
2 |
CAL |
C |
CAL |
N |
N |
N |
0 |
-2.697 |
0.795 |
0.043 |
3 |
OAJ |
O |
OAJ |
N |
N |
N |
0 |
-3.994 |
0.469 |
0.02 |
4 |
CAH |
C |
CAH |
N |
N |
N |
0 |
-4.129 |
-0.98 |
-0.057 |
5 |
CAI |
C |
CAI |
N |
N |
N |
0 |
-2.675 |
-1.49 |
-0.076 |
6 |
NAO |
N |
NAO |
N |
N |
N |
0 |
-1.872 |
-0.259 |
-0.013 |
7 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
-0.478 |
-0.2 |
-0.005 |
8 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
0.266 |
-1.374 |
0.055 |
9 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
1.642 |
-1.319 |
0.057 |
10 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
2.29 |
-0.082 |
-0.001 |
11 |
CAK |
C |
CAK |
N |
N |
N |
0 |
3.765 |
-0.02 |
0.0 |
12 |
OAB |
O |
OAB |
N |
N |
N |
0 |
4.417 |
-1.045 |
0.052 |
13 |
NAA |
N |
NAA |
N |
N |
N |
0 |
4.389 |
1.173 |
-0.056 |
14 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
1.539 |
1.095 |
-0.062 |
15 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
0.164 |
1.033 |
-0.063 |
16 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.656 |
-1.361 |
0.818 |
17 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.649 |
-1.267 |
-0.97 |
18 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.474 |
-2.123 |
0.788 |
19 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.476 |
-2.029 |
-1.002 |
20 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.236 |
-2.329 |
0.101 |
21 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.219 |
-2.23 |
0.104 |
22 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.417 |
1.942 |
-0.115 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
5.358 |
1.214 |
-0.056 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.869 |
1.991 |
-0.098 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.038 |
2.052 |
-0.107 |
1A5 : Chemical Bonds
Total Number of Bonds: 26
1A5 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1A5 |
4hxp |
Bound ligand
|
1 |
1 |
|