Chemical Components in the PDB

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AT1 : Summary

Code

AT1

One-letter code

X

Molecule name

(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

Formula

C11 H19 N2 O7 P

Formal charge

0

Molecular weight

322.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1

IUPAC InChI key

AGSOOCUNMTYPSE-ZETCQYMHSA-N
AT1

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned