Chemical Components in the PDB

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Z2V : Summary

Code

Z2V

One-letter code

X

Molecule name

N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1R,3S,5S)-3-[(1R)-2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl}benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R},3~{S},5~{S})-3-[(1~{R})-2-[2,6-bis(oxidanylidene)piperidin-4-yl]-1-oxidanyl-ethyl]-1,5-dimethyl-4-oxidanylidene-cyclohexyl]benzamide

Formula

C22 H28 N2 O5

Formal charge

0

Molecular weight

400.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1CC(CC(O)C2CC(C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1
SMILES CACTVS 3.385 C[CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3ccccc3
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@](C)(C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C[C@@](C[C@H](C1=O)[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3ccccc3

IUPAC InChI

InChI=1S/C22H28N2O5/c1-13-11-22(2,24-21(29)15-6-4-3-5-7-15)12-16(20(13)28)17(25)8-14-9-18(26)23-19(27)10-14/h3-7,13-14,16-17,25H,8-12H2,1-2H3,(H,24,29)(H,23,26,27)/t13-,16-,17+,22+/m0/s1

IUPAC InChI key

HNMIURKVBYLOSU-NYGMARBTSA-N
Z2V

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-07

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned