Chemical Components in the PDB

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979 : Summary

Code

979

One-letter code

X

Molecule name

5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE

Synonyms

FURANOPYRIDIMIDINE 1

Systematic names

ProgramVersionName
ACDLabs 10.04 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[3,2-e]pyrimidin-4-amine

Formula

C24 H25 N5 O

Formal charge

0

Molecular weight

399.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
SMILES CACTVS 3.341 C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5
Canonical SMILES CACTVS 3.341 C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5

IUPAC InChI

InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)

IUPAC InChI key

PTILEOLOGGMFCS-UHFFFAOYSA-N
979

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned