Chemical Components in the PDB

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7IG : Summary

Code

7IG

One-letter code

X

Molecule name

5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 5-[4-[(3,5-difluorophenyl)methylamino]phenyl]-6-ethyl-pyrimidine-2,4-diamine

Formula

C19 H19 F2 N5

Formal charge

0

Molecular weight

355.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3
SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
Canonical SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F

IUPAC InChI

InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)

IUPAC InChI key

SRRWXMSVQYQCRX-UHFFFAOYSA-N
7IG

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned