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- ChemComp-8IX: N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IX
NameName: N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine

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Chemical information

Composition
Formula: C22H29NO3 / Number of atoms: 55 / Formula weight: 355.471 / Formal charge: 0
Others

7s8p

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8IX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S8P
History
Create componentSep 20, 2021
Initial releaseNov 17, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
CACTVS 3.385C[C]12CC3C[C](C)(C1)CC(C3)(C2)C(=O)N[CH](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC(Cc4ccccc4)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@]12CC3C[C@@](C)(C1)CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1

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InChIKey

InChI 1.03QSBRCNGPJBWGLQ-LQDXOGNASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
OpenEye OEToolkits 2.0.7(2~{R})-2-[[(3~{S},5~{R})-3,5-dimethyl-1-adamantyl]carbonylamino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-7s8p:
CryoEM structure of Gq-coupled MRGPRX4 with small molecule agonist MS47134

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