Chemical Components in the PDB

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2D3 : Summary

Code

2D3

One-letter code

X

Molecule name

METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.7.0 methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate

Formula

C9 H9 N3 O3

Formal charge

0

Molecular weight

207.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c2c(nnc2c1oncc1)C
SMILES CACTVS 3.370 COC(=O)c1c(C)[nH]nc1c2oncc2
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
Canonical SMILES CACTVS 3.370 COC(=O)c1c(C)[nH]nc1c2oncc2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC

IUPAC InChI

InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)

IUPAC InChI key

ATKIWUMRVKGZOO-UHFFFAOYSA-N
2D3

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned



2D3 : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -1.512 3.299 -0.407
2 OAI O OAI N N N 0 -1.313 1.895 -0.721
3 CAK C CAK N N N 0 -1.184 1.047 0.319
4 OAC O OAC N N N 0 -1.236 1.47 1.457
5 CAO C CAO N Y N 0 -0.979 -0.389 0.076
6 CAL C CAL N Y N 0 -1.958 -1.353 -0.052
7 CAB C CAB N N N 0 -3.445 -1.124 0.031
8 NAG N NAG N Y N 0 -1.352 -2.531 -0.266
9 NAH N NAH N Y N 0 0.034 -2.353 -0.28
10 CAN C CAN N Y N 0 0.305 -1.081 -0.084
11 CAM C CAM N Y N 0 1.647 -0.466 -0.031
12 CAE C CAE N Y N 0 2.79 -1.027 0.472
13 CAD C CAD N Y N 0 3.769 -0.031 0.279
14 NAF N NAF N Y N 0 3.168 0.978 -0.287
15 OAJ O OAJ N Y N 0 1.994 0.757 -0.473
16 HAA1 H HAA1 N N N 0 -1.6 3.869 -1.332
17 HAA2 H HAA2 N N N 0 -2.423 3.414 0.179
18 HAA3 H HAA3 N N N 0 -0.661 3.666 0.167
19 HAB1 H HAB1 N N N 0 -3.835 -0.902 -0.962
20 HAB2 H HAB2 N N N 0 -3.93 -2.02 0.42
21 HAB3 H HAB3 N N N 0 -3.646 -0.284 0.697
22 HAG H HAG N N N 0 -1.807 -3.379 -0.391
23 HAE H HAE N N N 0 2.913 -2.004 0.914
24 HAD H HAD N N N 0 4.813 -0.091 0.548



2D3 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA OAI C O sing 1.45 N N
2 OAI CAK O C sing 1.35 N N
3 CAK OAC C O doub 1.22 N N
4 CAK CAO C C sing 1.47 N N
5 CAO CAL C C doub 1.38 N Y
6 CAO CAN C C sing 1.47 N Y
7 CAL CAB C C sing 1.51 N N
8 CAL NAG C N sing 1.34 N Y
9 NAG NAH N N sing 1.4 N Y
10 NAH CAN N C doub 1.32 N Y
11 CAN CAM C C sing 1.48 N Y
12 CAM CAE C C doub 1.37 N Y
13 CAM OAJ C O sing 1.35 N Y
14 CAE CAD C C sing 1.41 N Y
15 CAD NAF C N doub 1.3 N Y
16 NAF OAJ N O sing 1.21 N Y
17 CAA HAA1 C H sing 1.09 N N
18 CAA HAA2 C H sing 1.09 N N
19 CAA HAA3 C H sing 1.09 N N
20 CAB HAB1 C H sing 1.09 N N
21 CAB HAB2 C H sing 1.09 N N
22 CAB HAB3 C H sing 1.09 N N
23 NAG HAG N H sing 0.97 N N
24 CAE HAE C H sing 1.08 N N
25 CAD HAD C H sing 1.08 N N



2D3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2D3 2ye8 Open in New Window Bound ligand 1 1