Chemical Components in the PDB

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G2X : Summary

Code

G2X

One-letter code

X

Molecule name

6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Formula

C18 H18 Cl F5 N6 O

Formal charge

0

Molecular weight

464.82 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F
Canonical SMILES CACTVS 3.385 CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F

IUPAC InChI

InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

IUPAC InChI key

ZUZPCOQWSYNWLU-VIFPVBQESA-N
G2X

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-21

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned