Chemical Components in the PDB

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RJS : Summary

Code

RJS

One-letter code

X

Molecule name

(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(4-bromanyl-3-fluoranyl-phenyl)methylsulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide

Formula

C15 H11 Br F N3 O3 S

Formal charge

0

Molecular weight

412.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1F)CS(=O)(=O)NC(=O)c1cnn2ccccc12
SMILES CACTVS 3.385 Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br
SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c(c3)F)Br
Canonical SMILES CACTVS 3.385 Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c(c3)F)Br

IUPAC InChI

InChI=1S/C15H11BrFN3O3S/c16-12-5-4-10(7-13(12)17)9-24(22,23)19-15(21)11-8-18-20-6-2-1-3-14(11)20/h1-8H,9H2,(H,19,21)

IUPAC InChI key

LSGXMSZZZZALLZ-UHFFFAOYSA-N
RJS

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



RJS : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 -6.186 2.681 0.083
2 C16 C C2 N Y N 0 -7.503 0.729 0.48
3 C17 C C3 N Y N 0 -7.419 2.072 0.351
4 C13 C C4 N Y N 0 -4.948 -1.725 0.247
5 C12 C C5 N Y N 0 -4.245 -0.531 0.008
6 C10 C C6 N N N 0 -2.81 -0.403 -0.265
7 C20 C C7 N Y N 0 -5.183 0.516 0.08
8 C19 C C8 N Y N 0 -5.071 1.907 -0.052
9 C02 C C9 N Y N 0 3.566 1.069 -0.16
10 C03 C C10 N Y N 0 2.203 0.887 -0.008
11 C04 C C11 N Y N 0 1.724 -0.235 0.644
12 C05 C C12 N N N 0 0.24 -0.433 0.81
13 C21 C C13 N Y N 0 2.607 -1.174 1.144
14 C22 C C14 N Y N 0 3.969 -0.993 0.993
15 C23 C C15 N Y N 0 4.45 0.127 0.341
16 F01 F F1 N N N 0 4.035 2.161 -0.802
17 N09 N N1 N N N 0 -2.03 -1.501 -0.303
18 N14 N N2 N Y N 0 -6.207 -1.437 0.448
19 N15 N N3 N Y N 0 -6.394 -0.053 0.353
20 O07 O O1 N N N 0 -0.346 -0.564 -1.79
21 O08 O O2 N N N 0 0.071 -2.692 -0.599
22 O11 O O3 N N N 0 -2.323 0.697 -0.456
23 S06 S S1 N N N 0 -0.41 -1.355 -0.611
24 BR24 BR BR1 N N N 0 6.314 0.374 0.134
25 H181 H H1 N N N 0 -6.119 3.754 -0.02
26 H161 H H2 N N N 0 -8.458 0.27 0.687
27 H171 H H3 N N N 0 -8.307 2.678 0.456
28 H131 H H4 N N N 0 -4.518 -2.716 0.262
29 H191 H H5 N N N 0 -4.113 2.36 -0.259
30 H031 H H6 N N N 0 1.513 1.62 -0.398
31 H051 H H7 N N N 0 0.048 -0.993 1.725
32 H052 H H8 N N N 0 -0.252 0.538 0.868
33 H211 H H9 N N N 0 2.232 -2.049 1.653
34 H221 H H10 N N N 0 4.658 -1.728 1.384
35 H091 H H11 N N N 0 -2.418 -2.377 -0.151



RJS : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F01 C02 F C sing 1.35 N N
2 C02 C03 C C doub 1.38 N Y
3 C02 C23 C C sing 1.39 N Y
4 C03 C04 C C sing 1.38 N Y
5 BR24 C23 BR C sing 1.89 N N
6 C23 C22 C C doub 1.38 N Y
7 C04 C05 C C sing 1.51 N N
8 C04 C21 C C doub 1.38 N Y
9 C05 S06 C S sing 1.81 N N
10 C22 C21 C C sing 1.38 N Y
11 S06 O08 S O doub 1.42 N N
12 S06 O07 S O doub 1.42 N N
13 S06 N09 S N sing 1.66 N N
14 O11 C10 O C doub 1.22 N N
15 N09 C10 N C sing 1.35 N N
16 C10 C12 C C sing 1.47 N N
17 C19 C18 C C doub 1.36 N Y
18 C19 C20 C C sing 1.4 N Y
19 C18 C17 C C sing 1.4 N Y
20 C12 C20 C C doub 1.41 N Y
21 C12 C13 C C sing 1.41 N Y
22 C20 N15 C N sing 1.37 N Y
23 C17 C16 C C doub 1.35 N Y
24 C13 N14 C N doub 1.31 N Y
25 N15 C16 N C sing 1.36 N Y
26 N15 N14 N N sing 1.4 N Y
27 C18 H181 C H sing 1.08 N N
28 C16 H161 C H sing 1.08 N N
29 C17 H171 C H sing 1.08 N N
30 C13 H131 C H sing 1.08 N N
31 C19 H191 C H sing 1.08 N N
32 C03 H031 C H sing 1.08 N N
33 C05 H051 C H sing 1.09 N N
34 C05 H052 C H sing 1.09 N N
35 C21 H211 C H sing 1.08 N N
36 C22 H221 C H sing 1.08 N N
37 N09 H091 N H sing 0.97 N N



RJS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RJS 5ss1 Open in New Window Bound ligand 1 1