The Biofilms Structural Database

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ATP

5EXS

Code

ATP

Name

PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER

Molecular Weight

523.25

Isomeric SMILES

Nc1ncnc2n(cnc12)[[email protected]@H]1O[[email protected]](CO[[email protected]@](O)(=O)O[[email protected]@](O)(=O)OP(O)(O)=S)[[email protected]@H](O)[[email protected]]1O

Formula

C10H16N5O12P3S

Identifiers

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] bis(oxidanyl)phosphinothioyl hydrogen phosphate

Formal Charge

0

InChI

nChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

Atom Count

47

InChIKey

NLTUCYMLOPLUHL-KQYNXXCUSA-N

PDB codes

5EXS, 5EP4

Type

NON-POLYMER

Chiral Atom Count

4

Chiral Atoms

C1', C2', C3', C4'

Bond Count

49

Aromatic Bond Count

10

Leaving Atoms

n/a