Chemical Components in the PDB

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KLU : Summary

Code

KLU

One-letter code

X

Molecule name

(2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
OpenEye OEToolkits 2.0.7 (2~{S})-4-(2-chloranylethanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Formula

C11 H11 Cl N2 O3

Formal charge

0

Molecular weight

254.67 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCC(=O)N1CC(Oc2ccccc21)C(N)=O
SMILES CACTVS 3.385 NC(=O)[CH]1CN(C(=O)CCl)c2ccccc2O1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CCl
Canonical SMILES CACTVS 3.385 NC(=O)[C@@H]1CN(C(=O)CCl)c2ccccc2O1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)N(C[C@H](O2)C(=O)N)C(=O)CCl

IUPAC InChI

InChI=1S/C11H11ClN2O3/c12-5-10(15)14-6-9(11(13)16)17-8-4-2-1-3-7(8)14/h1-4,9H,5-6H2,(H2,13,16)/t9-/m0/s1

IUPAC InChI key

ARXMOGIPJRHYNG-VIFPVBQESA-N
KLU

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-04

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned