ChemComp-Z2V: N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-y...

Basic information

• Entry: Database: PDB chemical components / ID: Z2V
• Name: 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

Chemical information

Composition

Formula: C₂₂H₂₈N₂O₅ / Number of atoms: 57 / Formula weight: 400.468 / Formal charge: 0

Others

7mdz

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z2V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MDZ

History

Create component	Apr 7, 2021
Initial release	Sep 1, 2021

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Details

SMILES

• ACDLabs 12.01: O=C1CC(CC(O)C2CC(C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1
• CACTVS 3.385: C[CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3
• OpenEye OEToolkits 2.0.7: CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3ccccc3

SMILES CANONICAL

• 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
• 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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: HNMIURKVBYLOSU-NYGMARBTSA-N

SYSTEMATIC NAME

• 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

PDB entries

Showing all 1 items

PDB-7mdz:
80S rabbit ribosome stalled with benzamide-CHX