The Biofilms Structural Database

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ATPgS

6JDL

Code

AGS

Name

PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER

Molecular Weight

523.25

Isomeric SMILES

c1nc(c2c(n1)n(cn2)[[email protected]]3[[email protected]@H]([[email protected]@H]([[email protected]](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N

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

InChI=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

6JDL, 6JDI, 6J7E

Type

NON-POLYMER

Chiral Atom Count

4

Chiral Atoms

n/a

Bond Count

49

Aromatic Bond Count

10

Leaving Atoms

n/a