Chemical Components in the PDB

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Z98 : Summary

Code

Z98

One-letter code

X

Molecule name

(2S)-2-amino-4-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-2-azanyl-4-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid

Formula

C12 H18 N3 O7 P

Formal charge

0

Molecular weight

347.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1ncc(CO[P](O)(O)=O)c(C=NCC[CH](N)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.352 Cc1ncc(CO[P](O)(O)=O)c(C=NCC[C@H](N)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\CC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C12H18N3O7P/c1-7-11(16)9(5-14-3-2-10(13)12(17)18)8(4-15-7)6-22-23(19,20)21/h4-5,10,16H,2-3,6,13H2,1H3,(H,17,18)(H2,19,20,21)/b14-5-/t10-/m0/s1

IUPAC InChI key

BBWBZEWRKQXPMM-YXBHYIBOSA-N
Z98

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned