Chemical Components in the PDB

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XU9 : Summary

Code

XU9

One-letter code

X

Molecule name

ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 4-(2-cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate

Formula

C15 H14 N2 O2

Formal charge

0

Molecular weight

254.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
SMILES CACTVS 3.385 CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3

IUPAC InChI

InChI=1S/C15H14N2O2/c1-2-19-15(18)13-10-16-17-9-3-4-12(14(13)17)8-7-11-5-6-11/h3-4,9-11H,2,5-6H2,1H3

IUPAC InChI key

JXKYSMBFBAAONQ-UHFFFAOYSA-N
XU9

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-12

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned



XU9 : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -2.313 -2.97 -0.061
2 C2 C C2 N N N 0 -2.607 -4.471 -0.019
3 C3 C C3 N Y N 0 0.987 -1.187 0.015
4 C5 C C4 N Y N 0 2.031 -2.127 0.101
5 C6 C C5 N Y N 0 3.78 0.961 0.056
6 C8 C C6 N Y N 0 1.934 2.471 -0.078
7 C10 C C7 N N N 0 -0.357 1.606 -0.145
8 C12 C C8 N N N 0 -2.971 1.999 -0.272
9 C13 C C9 N N N 0 -3.466 3.445 -0.346
10 N N N1 N Y N 0 2.934 -0.107 0.059
11 C C C10 N N N 0 -0.448 -1.478 -0.036
12 O O O1 N N N 0 -1.251 -0.568 -0.103
13 C11 C C11 N N N 0 -1.517 1.781 -0.201
14 C14 C C12 N N N 0 -3.65 2.639 0.941
15 C4 C C13 N Y N 0 1.584 0.085 -0.006
16 C7 C C14 N Y N 0 3.309 2.228 -0.01
17 C9 C C15 N Y N 0 1.057 1.394 -0.076
18 N1 N N2 N Y N 0 3.169 -1.486 0.13
19 O1 O O2 N N N 0 -0.878 -2.757 -0.007
20 H1 H H1 N N N 0 -2.709 -2.549 -0.985
21 H2 H H2 N N N 0 -2.785 -2.484 0.793
22 H3 H H3 N N N 0 -2.135 -4.958 -0.872
23 H4 H H4 N N N 0 -2.211 -4.893 0.905
24 H5 H H5 N N N 0 -3.684 -4.632 -0.059
25 H6 H H6 N N N 0 1.911 -3.199 0.136
26 H7 H H7 N N N 0 4.845 0.794 0.109
27 H8 H H8 N N N 0 1.559 3.482 -0.131
28 H9 H H9 N N N 0 -3.533 1.246 -0.825
29 H10 H H10 N N N 0 -2.714 4.235 -0.342
30 H11 H H11 N N N 0 -4.353 3.644 -0.948
31 H12 H H12 N N N 0 -4.658 2.306 1.186
32 H13 H H13 N N N 0 -3.02 2.898 1.792
33 H14 H H14 N N N 0 4.001 3.058 -0.01



XU9 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C5 N C doub 1.31 N Y
2 N1 N N N sing 1.4 N Y
3 C5 C3 C C sing 1.41 N Y
4 N C6 N C sing 1.36 N Y
5 N C4 N C sing 1.37 N Y
6 C6 C7 C C doub 1.35 N Y
7 C3 C4 C C doub 1.41 N Y
8 C3 C C C sing 1.47 N N
9 O C O C doub 1.22 N N
10 C4 C9 C C sing 1.41 N Y
11 C7 C8 C C sing 1.4 N Y
12 C O1 C O sing 1.35 N N
13 C9 C8 C C doub 1.39 N Y
14 C9 C10 C C sing 1.43 N N
15 O1 C1 O C sing 1.45 N N
16 C10 C11 C C trip 1.17 N N
17 C1 C2 C C sing 1.53 N N
18 C11 C12 C C sing 1.47 N N
19 C14 C12 C C sing 1.53 N N
20 C14 C13 C C sing 1.53 N N
21 C12 C13 C C sing 1.53 N N
22 C1 H1 C H sing 1.09 N N
23 C1 H2 C H sing 1.09 N N
24 C2 H3 C H sing 1.09 N N
25 C2 H4 C H sing 1.09 N N
26 C2 H5 C H sing 1.09 N N
27 C5 H6 C H sing 1.08 N N
28 C6 H7 C H sing 1.08 N N
29 C8 H8 C H sing 1.08 N N
30 C12 H9 C H sing 1.09 N N
31 C13 H10 C H sing 1.09 N N
32 C13 H11 C H sing 1.09 N N
33 C14 H12 C H sing 1.09 N N
34 C14 H13 C H sing 1.09 N N
35 C7 H14 C H sing 1.08 N N



XU9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
XU9 8ffx Open in New Window Bound ligand 1 1