Chemical Components in the PDB

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63Y : Summary

Code

63Y

One-letter code

X

Molecule name

5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.4 5-methyl-6-[2,3,4-tris(fluoranyl)phenyl]sulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine

Formula

C13 H9 F3 N4 S2

Formal charge

0

Molecular weight

342.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C
SMILES CACTVS 3.385 Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
SMILES OpenEye OEToolkits 2.0.4 Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N
Canonical SMILES CACTVS 3.385 Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N

IUPAC InChI

InChI=1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)

IUPAC InChI key

HOYROOKWEBIDCA-UHFFFAOYSA-N
63Y

wwPDB Information

Atom count

31 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-22

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned