Chemical Components in the PDB

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31H : Summary

Code

31H

One-letter code

A

Molecule name

3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C16 H24 N7 O8 P S

Formal charge

0

Molecular weight

505.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3NC(=O)C(NC=O)CCSC
SMILES CACTVS 3.370 CSCC[CH](NC=O)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.6 CSCCC(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O
Canonical SMILES CACTVS 3.370 CSCC[C@H](NC=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CSCC[C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O

IUPAC InChI

InChI=1S/C16H24N7O8PS/c1-33-3-2-8(21-7-24)15(26)22-10-9(4-30-32(27,28)29)31-16(12(10)25)23-6-20-11-13(17)18-5-19-14(11)23/h5-10,12,16,25H,2-4H2,1H3,(H,21,24)(H,22,26)(H2,17,18,19)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1

IUPAC InChI key

FMKRZAWRBRBXQE-GBPQWNHNSA-N
31H

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2014-05-18

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned