Chemical Components in the PDB

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X9T : Summary

Code

X9T

One-letter code

X

Molecule name

(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
OpenEye OEToolkits 2.0.7 9-[5-chloranyl-6-[(3,3-dimethyl-2~{H}-1-benzofuran-4-yl)oxy]-4-methyl-pyridin-3-yl]-2-methyl-7~{H}-purin-8-one

Formula

C22 H20 Cl N5 O3

Formal charge

0

Molecular weight

437.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C
SMILES CACTVS 3.385 Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O
Canonical SMILES CACTVS 3.385 Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O

IUPAC InChI

InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29)

IUPAC InChI key

MLPMJBILCUWBJI-UHFFFAOYSA-N
X9T

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-08

Last modified at

2023-10-20

Status

Released

Obsoleted

Not Assigned