Chemical Components in the PDB

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MIA : Summary

Code

MIA

One-letter code

A

Molecule name

2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C16 H24 N5 O7 P S

Formal charge

0

Molecular weight

461.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(=O)(O)OCC1OC(C(C1O)O)n2cnc3c(NC\C=C(\C)C)nc(nc23)SC
SMILES CACTVS 3.385 CSc1nc(NCC=C(C)C)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILES OpenEye OEToolkits 2.0.7 CC(=CCNc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C
Canonical SMILES CACTVS 3.385 CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCNc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C

IUPAC InChI

InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

XBXAAXAANNIENQ-SDBHATRESA-N
MIA

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

1999-07-08

Last modified at

2019-06-13

Status

Released

Obsoleted

Not Assigned