Chemical Components in the PDB

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1JM : Summary

Code

1JM

One-letter code

X

Molecule name

4-carboxy-N-methyl-D-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-carboxy-N-methyl-D-phenylalanine
OpenEye OEToolkits 1.7.6 4-[(2R)-2-(methylamino)-3-oxidanyl-3-oxidanylidene-propyl]benzoic acid

Formula

C11 H13 N O4

Formal charge

0

Molecular weight

223.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC)Cc1ccc(cc1)C(=O)O
SMILES CACTVS 3.370 CN[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CNC(Cc1ccc(cc1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 CN[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN[C@H](Cc1ccc(cc1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C11H13NO4/c1-12-9(11(15)16)6-7-2-4-8(5-3-7)10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

IUPAC InChI key

PYGJXCANQONKFD-SECBINFHSA-N
1JM

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-15

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned