Chemical Components in the PDB

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JYW : Summary

Code

JYW

One-letter code

X

Molecule name

4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol

Formula

C9 H12 Br N5 O

Formal charge

0

Molecular weight

286.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CCCCO)c(Br)nc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCCO)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCCCO)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCCO)N

IUPAC InChI

InChI=1S/C9H12BrN5O/c10-9-14-6-7(11)12-5-13-8(6)15(9)3-1-2-4-16/h5,16H,1-4H2,(H2,11,12,13)

IUPAC InChI key

XPHFIISDJKTZOQ-UHFFFAOYSA-N
JYW

wwPDB Information

Atom count

28 (16 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