Chemical Components in the PDB

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47Y : Summary

Code

47Y

One-letter code

X

Molecule name

3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine
OpenEye OEToolkits 1.9.2 3-(4-azanylidene-5,6-dimethyl-furo[2,3-d]pyrimidin-3-yl)-N,N-dimethyl-propan-1-amine

Formula

C13 H20 N4 O

Formal charge

0

Molecular weight

248.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1=CN(C(=[N@H])c2c(c(oc12)C)C)CCCN(C)C
SMILES CACTVS 3.385 CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N
SMILES OpenEye OEToolkits 1.9.2 Cc1c(oc2c1C(=N)N(C=N2)CCCN(C)C)C
Canonical SMILES CACTVS 3.385 CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C/1\c2c(c(oc2N=CN1CCCN(C)C)C)C

IUPAC InChI

InChI=1S/C13H20N4O/c1-9-10(2)18-13-11(9)12(14)17(8-15-13)7-5-6-16(3)4/h8,14H,5-7H2,1-4H3/b14-12+

IUPAC InChI key

BVYQUDYGRJSOAT-WYMLVPIESA-N
47Y

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-11

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned