Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

PRT : Summary

Code

PRT

One-letter code

X

Molecule name

PHOSPHORIBOSYL ATP

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanylidene-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C15 H25 N5 O20 P4

Formal charge

0

Molecular weight

719.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=Nc3n(cnc3C2=N)[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)C4C(C(C(O4)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=Nc3n(cnc3C2=N)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C\1/c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN1[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/b16-12-/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

IUPAC InChI key

RKNHJBVBFHDXGR-DNVSJNHSSA-N
PRT

wwPDB Information

Atom count

69 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-15

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned