Chemical Components in the PDB

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SI6 : Summary

Code

SI6

One-letter code

X

Molecule name

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
OpenEye OEToolkits 1.9.2 (4aR,6R,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-6-(1H-pyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

Formula

C16 H16 F2 N4 O S

Formal charge

0

Molecular weight

350.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N
SMILES CACTVS 3.385 NC1=N[C]2(CO[CH](C[CH]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4

IUPAC InChI

InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1

IUPAC InChI key

KLYAOLDBWRAAEM-JJMVLAAESA-N
SI6

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-26

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned