Chemical Components in the PDB

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KTN : Summary

Code

KTN

One-letter code

X

Molecule name

CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE

Synonyms

KETOCONAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
OpenEye OEToolkits 1.5.0 1-[4-[4-[[(4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Formula

C26 H28 Cl2 N4 O4

Formal charge

0

Molecular weight

531.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)cc4)CC5)C
SMILES CACTVS 3.341 CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
Canonical SMILES CACTVS 3.341 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl

IUPAC InChI

InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1

IUPAC InChI key

XMAYWYJOQHXEEK-JYFHCDHNSA-N
KTN

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned