Chemical Components in the PDB

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UA4 : Summary

Code

UA4

One-letter code

X

Molecule name

(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-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)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.5.0 (2S)-6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one

Formula

C25 H27 F2 N5 O3

Formal charge

0

Molecular weight

483.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(cc(F)c1)C4(Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC)C
SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3O[C](C)(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)(C)c4cc(cc(c4)F)F)CCCOC
Canonical SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3O[C@](C)(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)(C)c4cc(cc(c4)F)F)CCCOC

IUPAC InChI

InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-7-20-19(10-14)32(8-5-9-34-3)23(33)25(2,35-20)15-11-16(26)13-17(27)12-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H4,28,29,30,31)/t25-/m0/s1

IUPAC InChI key

UAXNNGUDPWZOKX-VWLOTQADSA-N
UA4

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned