Chemical Components in the PDB

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E9J : Summary

Code

E9J

One-letter code

X

Molecule name

oxo{[(1S)-1-phenylethyl]amino}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 oxo{[(1S)-1-phenylethyl]amino}acetic acid
OpenEye OEToolkits 2.0.6 2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethanoic acid

Formula

C10 H11 N O3

Formal charge

0

Molecular weight

193.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(NC(C)c1ccccc1)=O)(O)=O
SMILES CACTVS 3.385 C[CH](NC(=O)C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)NC(=O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccccc1)NC(=O)C(=O)O

IUPAC InChI

InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

IUPAC InChI key

RVIXKSXCAWSWSX-ZETCQYMHSA-N
E9J

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-13

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned