Chemical Components in the PDB

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2Y0 : Summary

Code

2Y0

One-letter code

X

Molecule name

N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide

Synonyms

N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[2-[3-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide

Formula

C20 H26 N6 O3 S3

Formal charge

0

Molecular weight

494.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C
SMILES CACTVS 3.385 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
SMILES OpenEye OEToolkits 1.7.6 CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N
Canonical SMILES CACTVS 3.385 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N

IUPAC InChI

InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)

IUPAC InChI key

ULNBDBXWVRBZMV-UHFFFAOYSA-N
2Y0

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned