Chemical Components in the PDB

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ZNF : Summary

Code

ZNF

One-letter code

X

Molecule name

(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-[(3~{R},5~{S})-3,4,5-trimethylpiperazin-1-yl]carbonyl-piperidine-3-carboxamide

Formula

C20 H28 Cl F N4 O2

Formal charge

0

Molecular weight

410.913 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)N1C)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CC(N1C)C)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl

IUPAC InChI

InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1

IUPAC InChI key

GQUONMSREALCFW-ZNMIVQPWSA-N
ZNF

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-17

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned