Chemical Components in the PDB

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MZU : Summary

Code

MZU

One-letter code

X

Molecule name

4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid

Formula

C9 H14 N3 O9 P

Formal charge

0

Molecular weight

339.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1c([nH]nc1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 Nc1c([nH]nc1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C9H14N3O9P/c10-3-4(11-12-5(3)9(15)16)8-7(14)6(13)2(21-8)1-20-22(17,18)19/h2,6-8,13-14H,1,10H2,(H,11,12)(H,15,16)(H2,17,18,19)/t2-,6-,7-,8+/m1/s1

IUPAC InChI key

KFBPDQGSYVBBLS-UOQNBVRUSA-N
MZU

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-09

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned