Chemical Components in the PDB

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QA7 : Summary

Code

QA7

One-letter code

X

Molecule name

5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 4-methyl-2-oxidanylidene-pentanoate

Formula

C16 H22 N5 O9 P

Formal charge

0

Molecular weight

459.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O
SMILES CACTVS 3.385 CC(C)CC(=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.385 CC(C)CC(=O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

QRKXCZFTEMACEI-SDBHATRESA-N
QA7

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-09

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned