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