Chemical Components in the PDB

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9K9 : Summary

Code

9K9

One-letter code

X

Molecule name

2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 2.0.6 9-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-6-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-azanyl-3~{H}-purin-6-one

Formula

C10 H12 N5 O7 P

Formal charge

0

Molecular weight

345.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O
SMILES CACTVS 3.385 NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH]4O[P](O)(=O)O[CH]34)c2N1
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C3C4C(C(O3)CO)OP(=O)(O4)O)NC(=NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34)c2N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N

IUPAC InChI

InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

UASRYODFRYWBRC-UUOKFMHZSA-N
9K9

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-19

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned