Chemical Components in the PDB

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9XT : Summary

Code

9XT

One-letter code

X

Molecule name

3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Formula

C16 H15 N7 O

Formal charge

0

Molecular weight

321.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
Canonical SMILES CACTVS 3.385 Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2

IUPAC InChI

InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)

IUPAC InChI key

HQSBCDPYXDGTCL-UHFFFAOYSA-N
9XT

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned