Chemical Components in the PDB

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W1N : Summary

Code

W1N

One-letter code

X

Molecule name

(3S)-3-amino-4-(2-fluorophenyl)butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-amino-4-(2-fluorophenyl)butanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-azanyl-4-(2-fluorophenyl)butanoic acid

Formula

C10 H12 F N O2

Formal charge

0

Molecular weight

197.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1CC(N)CC(=O)O
SMILES CACTVS 3.385 N[CH](CC(O)=O)Cc1ccccc1F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(CC(=O)O)N)F
Canonical SMILES CACTVS 3.385 N[C@H](CC(O)=O)Cc1ccccc1F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C[C@@H](CC(=O)O)N)F

IUPAC InChI

InChI=1S/C10H12FNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

IUPAC InChI key

CTZJKXPNBFSWAK-QMMMGPOBSA-N
W1N

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

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned