Chemical Components in the PDB

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954 : Summary

Code

954

One-letter code

X

Molecule name

5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
OpenEye OEToolkits 2.0.4 5-[(4~{a}~{R},7~{a}~{R})-2-azanylidene-6-(5-fluoranyl-4-methyl-6-methylsulfanyl-pyrimidin-2-yl)-3-methyl-4-oxidanylidene-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7~{a}-yl]thiophene-2-carbonitrile

Formula

C18 H18 F N7 O S2

Formal charge

0

Molecular weight

431.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N
SMILES CACTVS 3.385 CSc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N
SMILES OpenEye OEToolkits 2.0.4 Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)SC)F
Canonical SMILES CACTVS 3.385 CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N
Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)SC)F)C)c4ccc(s4)C#N

IUPAC InChI

InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1

IUPAC InChI key

RVOBSBJZKQOYEK-VOJFVSQTSA-N
954

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-12

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned