Chemical Components in the PDB

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KAE : Summary

Code

KAE

One-letter code

X

Molecule name

4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one

Formula

C25 H26 Cl2 N4 O3

Formal charge

0

Molecular weight

501.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3CN4CCOCC4)c5ccc(c(c5)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@@H]3CN4CCOCC4)c5ccc(c(c5)Cl)Cl

IUPAC InChI

InChI=1S/C25H26Cl2N4O3/c26-21-6-5-17(13-22(21)27)30-7-8-31(18(16-30)15-29-9-11-34-12-10-29)25(33)20-14-24(32)28-23-4-2-1-3-19(20)23/h1-6,13-14,18H,7-12,15-16H2,(H,28,32)/t18-/m0/s1

IUPAC InChI key

LBLGMVCPRZTJIF-SFHVURJKSA-N
KAE

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-14

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned