Chemical Components in the PDB

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C6F : Summary

Code

C6F

One-letter code

X

Molecule name

6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

Synonyms

gilteritinib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

Formula

C29 H44 N8 O3

Formal charge

0

Molecular weight

552.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
SMILES OpenEye OEToolkits 2.0.6 CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5
Canonical SMILES CACTVS 3.385 CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5

IUPAC InChI

InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

IUPAC InChI key

GYQYAJJFPNQOOW-UHFFFAOYSA-N
C6F

wwPDB Information

Atom count

84 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned