Chemical Components in the PDB

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JMX : Summary

Code

JMX

One-letter code

X

Molecule name

(2S)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid

Formula

C19 H19 Br N2 O2

Formal charge

0

Molecular weight

387.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN[CH](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@@H](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H](Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O

IUPAC InChI

InChI=1S/C19H19BrN2O2/c1-21-17(19(23)24)10-14-12-22(18-5-3-2-4-16(14)18)11-13-6-8-15(20)9-7-13/h2-9,12,17,21H,10-11H2,1H3,(H,23,24)/t17-/m0/s1

IUPAC InChI key

GEVMMIKHVGIGMB-KRWDZBQOSA-N
JMX

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-05

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned