Chemical Components in the PDB

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L7W : Summary

Code

L7W

One-letter code

X

Molecule name

(3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-1-[2-(2-fluoranylphenoxy)ethanoyl]-~{N}-pyridin-2-yl-pyrrolidine-3-carboxamide

Formula

C18 H18 F N3 O3

Formal charge

0

Molecular weight

343.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccn1)C1CCN(C1)C(=O)COc1ccccc1F
SMILES CACTVS 3.385 Fc1ccccc1OCC(=O)N2CC[CH](C2)C(=O)Nc3ccccn3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)OCC(=O)N2CCC(C2)C(=O)Nc3ccccn3)F
Canonical SMILES CACTVS 3.385 Fc1ccccc1OCC(=O)N2CC[C@@H](C2)C(=O)Nc3ccccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)OCC(=O)N2CC[C@@H](C2)C(=O)Nc3ccccn3)F

IUPAC InChI

InChI=1S/C18H18FN3O3/c19-14-5-1-2-6-15(14)25-12-17(23)22-10-8-13(11-22)18(24)21-16-7-3-4-9-20-16/h1-7,9,13H,8,10-12H2,(H,20,21,24)/t13-/m0/s1

IUPAC InChI key

DDCJGHSYQAZZSQ-ZDUSSCGKSA-N
L7W

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-28

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned