Chemical Components in the PDB

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RQD : Summary

Code

RQD

One-letter code

X

Molecule name

methyl 4-fluoro-L-phenylalaninate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-fluoro-L-phenylalaninate
OpenEye OEToolkits 2.0.6 methyl (2~{S})-2-azanyl-3-(4-fluorophenyl)propanoate

Formula

C10 H12 F N O2

Formal charge

0

Molecular weight

197.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(F)cc1)CC(N)C(OC)=O
SMILES CACTVS 3.385 COC(=O)[CH](N)Cc1ccc(F)cc1
SMILES OpenEye OEToolkits 2.0.6 COC(=O)C(Cc1ccc(cc1)F)N
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](N)Cc1ccc(F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)[C@H](Cc1ccc(cc1)F)N

IUPAC InChI

InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1

IUPAC InChI key

NCSHKOSBEYDZFY-VIFPVBQESA-N
RQD

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-20

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned