Chemical Components in the PDB

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QNX : Summary

Code

QNX

One-letter code

X

Molecule name

[(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate

Formula

C14 H22 N4 O9 P2

Formal charge

0

Molecular weight

452.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2c[nH]cn2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[nH]cn2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1

IUPAC InChI key

WJUXYPJSYWWQCX-LBPRGKRZSA-N
QNX

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-09

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned