Chemical Components in the PDB

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200 : Summary

Code

200

One-letter code

F

Molecule name

4-CHLORO-L-PHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-chloro-L-phenylalanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4-chlorophenyl)propanoic acid

Formula

C9 H10 Cl N O2

Formal charge

0

Molecular weight

199.634 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](Cc1ccc(Cl)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)N)Cl
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(Cl)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)N)Cl

IUPAC InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

IUPAC InChI key

NIGWMJHCCYYCSF-QMMMGPOBSA-N
200

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2005-09-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned