Chemical Components in the PDB

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1PR : Summary

Code

1PR

One-letter code

N

Molecule name

PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL}-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [(2R,3S)-5-[[[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylamino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

Formula

C15 H29 N5 O15 P2

Formal charge

0

Molecular weight

581.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NCNCC(C(C(COP(=O)(O)O)O)O)O)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NCNC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCNCC([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)N

IUPAC InChI

InChI=1S/C15H29N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h5-8,10-12,15,17-18,21-25H,1-4H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/t6?,7-,8-,10+,11-,12-,15-/m1/s1

IUPAC InChI key

HDCXLRQQJHBDSI-DYHIIFNWSA-N
1PR

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2003-04-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned