Chemical Components in the PDB

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DFZ : Summary

Code

DFZ

One-letter code

X

Molecule name

3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
OpenEye OEToolkits 1.5.0 2-[(5,6-diphenyl-7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino]ethanol

Formula

C20 H18 N4 O

Formal charge

0

Molecular weight

330.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccccc4
SMILES CACTVS 3.341 OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCCO
Canonical SMILES CACTVS 3.341 OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCCO

IUPAC InChI

InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)

IUPAC InChI key

MPJYGQHMIFDQIN-UHFFFAOYSA-N
DFZ

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned