Chemical Components in the PDB

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8QI : Summary

Code

8QI

One-letter code

X

Molecule name

({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid
OpenEye OEToolkits 2.0.7 [(2~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]propoxy]methylphosphonic acid

Formula

C11 H19 N5 O10 P2

Formal charge

0

Molecular weight

443.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)COCC(OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
SMILES CACTVS 3.385 NC1=Nc2n(C[CH](COC[P](O)(O)=O)OC[CH](O)[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1CC(COCP(=O)(O)O)OCC(O)P(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O)[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1C[C@@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(18)15-11)13-4-16(9)1-6(2-25-5-27(19,20)21)26-3-7(17)28(22,23)24/h4,6-7,17H,1-3,5H2,(H2,19,20,21)(H2,22,23,24)(H3,12,14,15,18)/t6-,7-/m0/s1

IUPAC InChI key

BCERVIXRVPEQOK-BQBZGAKWSA-N
8QI

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-24

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned