Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AHX : Summary

Code

AHX

One-letter code

X

Molecule name

SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-{(S)-hydroxy[(L-serylamino)oxy]phosphoryl}adenosine
OpenEye OEToolkits 1.5.0 [[(2S)-2-amino-3-hydroxy-propanoyl]amino] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

Formula

C13 H20 N7 O9 P

Formal charge

0

Molecular weight

449.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(ONC(=O)C(N)CO)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 N[CH](CO)C(=O)NO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CO)N)O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CO)C(=O)NO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)ONC(=O)[C@H](CO)N)O)O)N

IUPAC InChI

InChI=1S/C13H20N7O9P/c14-5(1-21)12(24)19-29-30(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H,25,26)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

IUPAC InChI key

WBBUFKBXWUDMQG-YTMOPEAISA-N
AHX

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned