Chemical Components in the PDB

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4KP : Summary

Code

4KP

One-letter code

X

Molecule name

8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
OpenEye OEToolkits 1.9.2 8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]purin-6-amine

Formula

C36 H35 I N5 O2 P S

Formal charge

0

Molecular weight

759.639 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncnc2c1nc(n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc6c(cc7c(c6)OCO7)I)N
SMILES CACTVS 3.385 Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7

IUPAC InChI

InChI=1S/C36H35IN5O2PS/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19,22-24,45H,1-2,12-13,20-21,25H2,(H2,38,39,40)

IUPAC InChI key

XFZHUJRJLSACIB-UHFFFAOYSA-N
4KP

wwPDB Information

Atom count

81 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-01

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned