Chemical Components in the PDB

pdbe.org/chem
spacer

3NM : Summary

Code

3NM

One-letter code

X

Molecule name

4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
OpenEye OEToolkits 1.7.0 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid

Formula

C7 H10 N O6 P S

Formal charge

0

Molecular weight

267.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCCc1sc(nc1C)C(=O)O
SMILES CACTVS 3.370 Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O
Canonical SMILES CACTVS 3.370 Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O

IUPAC InChI

InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)

IUPAC InChI key

XWECMAHAKFWYNV-UHFFFAOYSA-N
3NM

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned