Chemical Components in the PDB

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YHQ : Summary

Code

YHQ

One-letter code

X

Molecule name

5'-O-{(R)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-{(R)-hydroxy[(propan-2-yl)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]methyl propan-2-yl hydrogen phosphate

Formula

C13 H20 N5 O7 P

Formal charge

0

Molecular weight

389.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 CC(C)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.7 CC(C)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.385 CC(C)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)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C13H20N5O7P/c1-6(2)25-26(21,22)23-3-7-9(19)10(20)13(24-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13,19-20H,3H2,1-2H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

IUPAC InChI key

UCVFYZHKFZWYCU-QYVSTXNMSA-N
YHQ

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-03

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned