Chemical Components in the PDB

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4IG : Summary

Code

4IG

One-letter code

X

Molecule name

(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.5.0 6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

Formula

C24 H25 F2 N5 O3

Formal charge

0

Molecular weight

469.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(cc(F)c1)C4Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC
SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3O[CH](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)c4cc(cc(c4)F)F)CCCOC
Canonical SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)c4cc(cc(c4)F)F)CCCOC

IUPAC InChI

InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1

IUPAC InChI key

KHZQOXQOUCGGGA-NRFANRHFSA-N
4IG

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned