Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6ZA : Summary

Code

6ZA

One-letter code

X

Molecule name

2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 2.0.5 9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-sulfanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-3~{H}-purin-6-one

Formula

C10 H12 N5 O6 P S

Formal charge

0

Molecular weight

361.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O
SMILES CACTVS 3.385 NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c2N1
SMILES OpenEye OEToolkits 2.0.5 c1nc2c(n1C3C(C4C(O3)COP(=S)(O4)O)O)NC(=NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c2N1
Canonical SMILES OpenEye OEToolkits 2.0.5 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=S)(O4)O)O)NC(=NC2=O)N

IUPAC InChI

InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1

IUPAC InChI key

JZAJZXRXCHCRMU-KVBUDSETSA-N
6ZA

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

2016-07-28

Last modified at

2019-12-11

Status

Released

Obsoleted

Not Assigned