Chemical Components in the PDB

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1UX : Summary

Code

1UX

One-letter code

X

Molecule name

1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
OpenEye OEToolkits 1.7.6 1-[5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]-2-methyl-propan-2-ol

Formula

C22 H29 N5 O3 S2

Formal charge

0

Molecular weight

475.627 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
SMILES CACTVS 3.370 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
SMILES OpenEye OEToolkits 1.7.6 CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)N
Canonical SMILES CACTVS 3.370 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)N

IUPAC InChI

InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)

IUPAC InChI key

PWASXBOUTAWHOZ-UHFFFAOYSA-N
1UX

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-13

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned