Chemical Components in the PDB

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NU5 : Summary

Code

NU5

One-letter code

X

Molecule name

3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol
OpenEye OEToolkits 1.5.0 3-[2-[4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol

Formula

C23 H32 N6 O4 S

Formal charge

0

Molecular weight

488.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4)CCNCCCO
SMILES CACTVS 3.341 OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO
Canonical SMILES CACTVS 3.341 OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO

IUPAC InChI

InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

IUPAC InChI key

AMFGILNPFBVREA-UHFFFAOYSA-N
NU5

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned