Chemical Components in the PDB

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31M : Summary

Code

31M

One-letter code

A

Molecule name

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

Systematic names

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

Formula

C24 H33 N8 O8 P S

Formal charge

0

Molecular weight

624.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4NC(=O)C(NC(=O)C(N)CCSC)Cc3ccccc3
SMILES CACTVS 3.385 CSCC[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 1.7.6 CSCCC(C(=O)NC(Cc1ccccc1)C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N
Canonical SMILES CACTVS 3.385 CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 1.7.6 CSCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N

IUPAC InChI

InChI=1S/C24H33N8O8PS/c1-42-8-7-14(25)22(34)30-15(9-13-5-3-2-4-6-13)23(35)31-17-16(10-39-41(36,37)38)40-24(19(17)33)32-12-29-18-20(26)27-11-28-21(18)32/h2-6,11-12,14-17,19,24,33H,7-10,25H2,1H3,(H,30,34)(H,31,35)(H2,26,27,28)(H2,36,37,38)/t14-,15-,16+,17+,19+,24+/m0/s1

IUPAC InChI key

DNXAWIQQLHCDHP-FWHNRVPHSA-N
31M

wwPDB Information

Atom count

75 (42 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2014-05-20

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned