Chemical Components in the PDB

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KGX : Summary

Code

KGX

One-letter code

X

Molecule name

2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

Formula

C28 H36 N14 O9

Formal charge

0

Molecular weight

712.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)NCCN)O)O)N)CC(=O)O)O)O)N
Canonical SMILES CACTVS 3.385 NCCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)NCCN)O)O)N)CC(=O)O)O)O)N

IUPAC InChI

InChI=1S/C28H36N14O9/c29-3-4-32-28(49)33-6-12-18(45)21(48)27(50-12)42-14(39-17-23(31)35-10-37-25(17)42)2-1-5-40(8-15(43)44)7-13-19(46)20(47)26(51-13)41-11-38-16-22(30)34-9-36-24(16)41/h9-13,18-21,26-27,45-48H,3-8,29H2,(H,43,44)(H2,30,34,36)(H2,31,35,37)(H2,32,33,49)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1

IUPAC InChI key

NHZDFSAEZKJJHU-GMIOVBLFSA-N
KGX

wwPDB Information

Atom count

87 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-25

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned