Chemical Components in the PDB

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73K : Summary

Code

73K

One-letter code

X

Molecule name

N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Formula

C17 H15 N5 O3 S

Formal charge

0

Molecular weight

369.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
SMILES OpenEye OEToolkits 2.0.5 CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4ccco4
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
Canonical SMILES OpenEye OEToolkits 2.0.5 CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4ccco4

IUPAC InChI

InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)

IUPAC InChI key

DYIRSNMPIZZNBK-UHFFFAOYSA-N
73K

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-19

Last modified at

2017-01-26

Status

Released

Obsoleted

Not Assigned