Chemical Components in the PDB

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YZI : Summary

Code

YZI

One-letter code

X

Molecule name

(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S},5~{S})-5-(aminomethyl)-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-(4-methylpiperazin-1-yl)carbonyl-piperidine-3-carboxamide

Formula

C19 H27 Cl F N5 O2

Formal charge

0

Molecular weight

411.901 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)N2C[CH](CN)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CN

IUPAC InChI

InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1

IUPAC InChI key

JAKJXJBBYMLBJM-KBPBESRZSA-N
YZI

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-06

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned