Chemical Components in the PDB

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8QW : Summary

Code

8QW

One-letter code

X

Molecule name

(2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

Formula

C29 H26 F N5 O4 S

Formal charge

0

Molecular weight

559.611 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[CH](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C

IUPAC InChI

InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1

IUPAC InChI key

NRJKIOCCERLIDG-GOSISDBHSA-N
8QW

wwPDB Information

Atom count

66 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-27

Last modified at

2017-05-26

Status

Released

Obsoleted

Not Assigned