Chemical Components in the PDB

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JXH : Summary

Code

JXH

One-letter code

X

Molecule name

8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine

Formula

C10 H12 Br N5 O

Formal charge

0

Molecular weight

298.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)C3CCCCO3)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@H]3CCCCO3)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)[C@H]3CCCCO3)N

IUPAC InChI

InChI=1S/C10H12BrN5O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,13,14)/t6-/m1/s1

IUPAC InChI key

FIUISBLUSBJAII-ZCFIWIBFSA-N
JXH

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-11

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned