Chemical Components in the PDB

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BPG : Summary

Code

BPG

One-letter code

X

Molecule name

9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-(4-hydroxybutyl)-2-(phenylamino)-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 9-(4-hydroxybutyl)-2-phenylazanyl-1H-purin-6-one

Formula

C15 H17 N5 O2

Formal charge

0

Molecular weight

299.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3ncn(c3N=C(N1)Nc2ccccc2)CCCCO
SMILES CACTVS 3.341 OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2
Canonical SMILES CACTVS 3.341 OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2

IUPAC InChI

InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)

IUPAC InChI key

JHBXNPBKSPYOFT-UHFFFAOYSA-N
BPG

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned