Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R7S : Summary

Code

R7S

One-letter code

X

Molecule name

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-carboxamide

Formula

C21 H24 F N5 O2 S

Formal charge

0

Molecular weight

429.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4
SMILES CACTVS 3.385 CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O
Canonical SMILES CACTVS 3.385 CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O

IUPAC InChI

InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1

IUPAC InChI key

SHENXRCDBJGWNU-GOSISDBHSA-N
R7S

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-06

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned