Chemical Components in the PDB

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VYD : Summary

Code

VYD

One-letter code

X

Molecule name

(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide
OpenEye OEToolkits 1.7.6 (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide

Formula

C24 H37 Cl N4 O2

Formal charge

0

Molecular weight

449.029 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
SMILES CACTVS 3.370 CC(C)CCNC(=O)[CH]1CNC[CH](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
Canonical SMILES CACTVS 3.370 CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl

IUPAC InChI

InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1

IUPAC InChI key

XGYKQWJDBJCEAW-MOPGFXCFSA-N
VYD

wwPDB Information

Atom count

68 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-11

Last modified at

2012-12-14

Status

Released

Obsoleted

Not Assigned