Chemical Components in the PDB

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Q2D : Summary

Code

Q2D

One-letter code

X

Molecule name

3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.7 3-[[(3~{R})-3-[[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride

Formula

C25 H24 F I N6 O4 S2

Formal charge

0

Molecular weight

682.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N
SMILES CACTVS 3.385 Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6

IUPAC InChI

InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1

IUPAC InChI key

GWFJRSCGJINASO-MRXNPFEDSA-N
Q2D

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-10

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned