Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7TS : Summary

Code

7TS

One-letter code

X

Molecule name

(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 2.0.6 [6-methyl-5-oxidanyl-4-[[(3-oxidanylidene-1,2-oxazol-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C11 H14 N3 O7 P

Formal charge

0

Molecular weight

331.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O)(O)=O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O

IUPAC InChI

InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)

IUPAC InChI key

PXWFNGNWQUPGPJ-UHFFFAOYSA-N
7TS

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

2016-12-06

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned