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- ChemComp-XD4: [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XD4
NameName: [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate

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Chemical information

Composition
Formula: C18H25NO2 / Number of atoms: 46 / Formula weight: 287.397 / Formal charge: 0
Others

5y44

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y44
History
Create componentAug 10, 2017
Initial releaseFeb 20, 2019
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

CACTVS 3.385Cc1cc(ccc1N)C(=O)O[CH]2C[CH]3CC[C]2(C)C3(C)C
OpenEye OEToolkits 2.0.6Cc1cc(ccc1N)C(=O)OC2CC3CCC2(C3(C)C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C
OpenEye OEToolkits 2.0.6Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C

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InChI

InChI 1.03InChI=1S/C18H25NO2/c1-11-9-12(5-6-14(11)19)16(20)21-15-10-13-7-8-18(15,4)17(13,2)3/h5-6,9,13,15H,7-8,10,19H2,1-4H3/t13-,15-,18+/m1/s1

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InChIKey

InChI 1.03GKVIGQZAEPCDNT-SIIHOXLZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(1~{R},2~{R},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate

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PDB entries

Showing all 1 items

PDB-5y44:
A novel moderator XD4 for bile acid receptor

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