Chemical Components in the PDB

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8Z8 : Summary

Code

8Z8

One-letter code

X

Molecule name

5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Formula

C19 H17 Cl F3 N5 O

Formal charge

0

Molecular weight

423.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1C[CH]2CC[CH](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
SMILES OpenEye OEToolkits 2.0.6 COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F
Canonical SMILES CACTVS 3.385 CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
Canonical SMILES OpenEye OEToolkits 2.0.6 COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F

IUPAC InChI

InChI=1S/C19H17ClF3N5O/c1-29-12-6-10-2-3-11(7-12)27(10)18-16(15-13(22)4-9(21)5-14(15)23)17(20)26-19-24-8-25-28(18)19/h4-5,8,10-12H,2-3,6-7H2,1H3/t10-,11+,12+

IUPAC InChI key

QLFREGOMFNYDON-GDNZZTSVSA-N
8Z8

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-29

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned