Chemical Components in the PDB

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LF3 : Summary

Code

LF3

One-letter code

X

Molecule name

2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(6-chloranyl-3-oxidanylidene-1,4-benzoxazin-4-yl)-~{N}-(4-methylpyridin-3-yl)ethanamide

Formula

C16 H14 Cl N3 O3

Formal charge

0

Molecular weight

331.754 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccncc1NC(=O)CN1c2cc(Cl)ccc2OCC1=O
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl

IUPAC InChI

InChI=1S/C16H14ClN3O3/c1-10-4-5-18-7-12(10)19-15(21)8-20-13-6-11(17)2-3-14(13)23-9-16(20)22/h2-7H,8-9H2,1H3,(H,19,21)

IUPAC InChI key

SHDRXRMTUQTXFE-UHFFFAOYSA-N
LF3

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned