Chemical Components in the PDB

pdbe.org/chem
spacer

94D : Summary

Code

94D

One-letter code

X

Molecule name

{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
OpenEye OEToolkits 2.0.6 [5-[2-azanyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

Formula

C11 H15 N2 O4 P S

Formal charge

0

Molecular weight

302.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O
SMILES CACTVS 3.385 CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O
Canonical SMILES CACTVS 3.385 CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O

IUPAC InChI

InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)

IUPAC InChI key

XJMYIJPPDSZOPN-UHFFFAOYSA-N
94D

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned