Chemical Components in the PDB

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S8Z : Summary

Code

S8Z

One-letter code

X

Molecule name

(8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (8R)-8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-yn-1-yl)phenyl]-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits 1.9.2 (8R)-8-[4-[bis(fluoranyl)methoxy]phenyl]-3,3-bis(fluoranyl)-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

Formula

C23 H20 F4 N4 O2

Formal charge

0

Molecular weight

460.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=NCC(F)(F)C2)c4cccc(C#CCOC)c4
SMILES CACTVS 3.385 COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4
SMILES OpenEye OEToolkits 1.9.2 COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F
Canonical SMILES CACTVS 3.385 COCC#Cc1cccc(c1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 COCC#Cc1cccc(c1)[C@@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F

IUPAC InChI

InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)/t23-/m1/s1

IUPAC InChI key

DOQWIXXNZSOWDD-HSZRJFAPSA-N
S8Z

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned