Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

D7X : Summary

Code

D7X

One-letter code

X

Molecule name

N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-(8-methyl-1-oxidanylidene-2~{H}-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide

Formula

C21 H19 N3 O4 S

Formal charge

0

Molecular weight

409.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(n2C=CNC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C
Canonical SMILES CACTVS 3.385 Cc1cc(n2C=CNC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C21H19N3O4S/c1-14-12-18(24-11-10-22-21(25)20(14)24)17-13-15(23-29(2,26)27)8-9-19(17)28-16-6-4-3-5-7-16/h3-13,23H,1-2H3,(H,22,25)

IUPAC InChI key

RZNRDMSSIKQWGN-UHFFFAOYSA-N
D7X

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-16

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned