Chemical Components in the PDB

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1QP : Summary

Code

1QP

One-letter code

X

Molecule name

ethyl pyrazolo[1,5-a]pyridine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
OpenEye OEToolkits 1.7.6 ethyl pyrazolo[1,5-a]pyridine-3-carboxylate

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1c2ccccn2nc1
SMILES CACTVS 3.370 CCOC(=O)c1cnn2ccccc12
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cnn2c1cccc2
Canonical SMILES CACTVS 3.370 CCOC(=O)c1cnn2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cnn2c1cccc2

IUPAC InChI

InChI=1S/C10H10N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7H,2H2,1H3

IUPAC InChI key

IDHMFSBXNNIWCT-UHFFFAOYSA-N
1QP

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



1QP : 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 O1 O O1 N N N 0 1.386 -1.6 0.0020
2 C1 C C1 N N N 0 1.417 -0.384 0.0050
3 O2 O O2 N N N 0 2.602 0.261 0.0030
4 C9 C C9 N N N 0 3.799 -0.561 -0.0040
5 C10 C C10 N N N 0 5.036 0.339 -0.0060
6 C2 C C2 N Y N 0 0.169 0.38 0.0060
7 C8 C C8 N Y N 0 0.043 1.781 0.0040
8 N2 N N2 N Y N 0 -1.227 2.089 -0.0010
9 N1 N N1 N Y N 0 -1.995 0.918 -0.0010
10 C3 C C3 N Y N 0 -1.139 -0.146 0.0030
11 C7 C C7 N Y N 0 -3.341 0.711 -0.0040
12 C6 C C6 N Y N 0 -3.847 -0.543 -0.0030
13 C5 C C5 N Y N 0 -2.989 -1.652 0.0010
14 C4 C C4 N Y N 0 -1.639 -1.454 -0.0020
15 H1 H H1 N N N 0 3.811 -1.193 0.884
16 H2 H H2 N N N 0 3.805 -1.188 -0.896
17 H3 H H3 N N N 0 5.935 -0.278 -0.011
18 H4 H H4 N N N 0 5.024 0.971 -0.894
19 H5 H H5 N N N 0 5.03 0.966 0.886
20 H6 H H6 N N N 0 0.861 2.486 0.0050
21 H7 H H7 N N N 0 -4.012 1.557 -0.0070
22 H8 H H8 N N N 0 -4.917 -0.692 -0.0060
23 H9 H H9 N N N 0 -3.394 -2.653 0.0030
24 H10 H H10 N N N 0 -0.964 -2.297 -0.0030



1QP : 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 N2 C8 N C doub 1.306824 N Y
2 N2 N1 N N sing 1.4003803 N Y
3 C8 C2 C C sing 1.4066559 N Y
4 C7 N1 C N sing 1.3618275 N Y
5 C7 C6 C C doub 1.35224 N Y
6 N1 C3 N C sing 1.3655944 N Y
7 C6 C5 C C sing 1.402163 N Y
8 C2 C3 C C doub 1.4098046 N Y
9 C2 C1 C C sing 1.4632844 N N
10 C3 C4 C C sing 1.4003174 N Y
11 O1 C1 O C doub 1.2163988 N N
12 C5 C4 C C doub 1.364446 N Y
13 C1 O2 C O sing 1.349168 N N
14 O2 C9 O C sing 1.4520819 N N
15 C9 C10 C C sing 1.5297624 N N
16 C9 H1 C H sing 1.0900055 N N
17 C9 H2 C H sing 1.0903343 N N
18 C10 H3 C H sing 1.0903738 N N
19 C10 H4 C H sing 1.0900055 N N
20 C10 H5 C H sing 1.0903343 N N
21 C8 H6 C H sing 1.0798843 N N
22 C7 H7 C H sing 1.079799 N N
23 C6 H8 C H sing 1.0803287 N N
24 C5 H9 C H sing 1.0798287 N N
25 C4 H10 C H sing 1.0799421 N N



1QP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1QP 4kfb Open in New Window Bound ligand 1 1