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- ChemComp-AYO: (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYO
NameName: (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid

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Chemical information

Composition
Formula: C26H29Cl2N3O5 / Number of atoms: 65 / Formula weight: 534.432 / Formal charge: 0
Others

6ivx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IVX
History
Create componentDec 7, 2018
Initial releaseMar 6, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl
CACTVS 3.385CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4
OpenEye OEToolkits 2.0.6CC(C)(C)Cc1cc(no1)c2c(c(no2)C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)Cc1onc(c1)c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4
OpenEye OEToolkits 2.0.6CC(C)(C)Cc1cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4

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InChI

InChI 1.03InChI=1S/C26H29Cl2N3O5/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34)/t15-/m0/s1

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InChIKey

InChI 1.03DGQSIRLZPGLPLS-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
OpenEye OEToolkits 2.0.6(4~{S})-4-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxidanylidene-hexanoic acid

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PDB entries

Showing all 1 items

PDB-6ivx:
Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.

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