Chemical Components in the PDB

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60Y : Summary

Code

60Y

One-letter code

X

Molecule name

3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
OpenEye OEToolkits 2.0.4 3-[5-[(4~{a}~{R},7~{a}~{R})-2-azanylidene-6-(5-fluoranylpyrimidin-2-yl)-3-methyl-4-oxidanylidene-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7~{a}-yl]thiophen-3-yl]benzenecarbonitrile

Formula

C22 H18 F N7 O S

Formal charge

0

Molecular weight

447.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)\C(=N)N4)sc5
SMILES CACTVS 3.385 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N
SMILES OpenEye OEToolkits 2.0.4 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(cn5)F
Canonical SMILES CACTVS 3.385 CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N
Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(cn3)F)c4cc(cs4)c5cccc(c5)C#N

IUPAC InChI

InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1

IUPAC InChI key

PTLJUNIICOHEHE-JTSKRJEESA-N
60Y

wwPDB Information

Atom count

50 (32 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