ChemComp-ZQH: [(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phen...

Basic information

• Entry: Database: PDB chemical components / ID: ZQH
• Name: Name: [(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone

Chemical information

Composition

Formula: C₃₂H₄₀N₂O / Number of atoms: 75 / Formula weight: 468.673 / Formal charge: 0

Others

7ssq

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

History

Create component	Jul 1, 2023
Other modification	Jul 17, 2023
Initial release	Aug 9, 2023

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CC1(C)CN(CCC1N)C(=O)C12CC\3CC(CC(C1)C/3=C\Cc1ccccc1)(C2)c1ccccc1
• CACTVS 3.385: CC1(C)CN(CC[CH]1N)C(=O)C23C[CH]4C[C](C[CH](C2)[C]4=[CH]Cc5ccccc5)(C3)c6ccccc6
• OpenEye OEToolkits 2.0.7: CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C3)C4=CCc5ccccc5)c6ccccc6)C

SMILES CANONICAL

• CACTVS 3.385: CC1(C)CN(CC[C@H]1N)C(=O)C23C[C@H]4C[C](C[C@@H](C2)[C@@]4=[CH]Cc5ccccc5)(C3)c6ccccc6
• OpenEye OEToolkits 2.0.7: CC1(CN(CC[C@H]1N)C(=O)C23C[C@H]4CC(C2)(C[C@@H](C3)C4=CCc5ccccc5)c6ccccc6)C

InChI

• InChI 1.06: InChI=1S/C32H40N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,14,24-25,28H,13,15-22,33H2,1-2H3/b27-14-/t24-,25+,28+,31+,32-/m0/s1

InChIKey

• InChI 1.06: ZJCVPSYUNWYDCW-JDHUQGDGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
• OpenEye OEToolkits 2.0.7: [(4~{R})-4-azanyl-3,3-dimethyl-piperidin-1-yl]-[(5~{R},7~{S})-3-phenyl-6-(2-phenylethylidene)-1-adamantyl]methanone

PDB entries

Showing all 1 items

PDB-7ssq:
Crystal Structure of Ebola zaire Envelope glycoprotein GP in complex with compound ARN0075231