Chemical Components in the PDB

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YHT : Summary

Code

YHT

One-letter code

X

Molecule name

5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-{(S)-hydroxy[(prop-2-yn-1-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 prop-2-ynyl hydrogen phosphate

Formula

C13 H16 N5 O7 P

Formal charge

0

Molecular weight

385.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OCC#C)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCC#C)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 C#CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC#C)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 C#CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C13H16N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

IUPAC InChI key

JGOCYNVVFDYFDU-QYVSTXNMSA-N
YHT

wwPDB Information

Atom count

42 (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