Chemical Components in the PDB

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H3I : Summary

Code

H3I

One-letter code

X

Molecule name

(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid

Formula

C20 H24 N12 O6

Formal charge

0

Molecular weight

528.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)ncnc2NC(=O)N(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CCN(C[C@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)ncnc2NC(=O)N(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

IUPAC InChI

InChI=1S/C20H24N12O6/c21-8(19(35)36)1-2-31(20(37)30-16-11-15(25-4-23-11)26-6-27-16)3-9-12(33)13(34)18(38-9)32-7-29-10-14(22)24-5-28-17(10)32/h4-9,12-13,18,33-34H,1-3,21H2,(H,35,36)(H2,22,24,28)(H2,23,25,26,27,30,37)/t8-,9+,12-,13?,18+/m0/s1

IUPAC InChI key

OORXHLVXCSLOBF-WXSQNYJTSA-N
H3I

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned