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- ChemComp-9R0: 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9R0
NameName: 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid

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Chemical information

Composition
Formula: C28H25Cl2N3O4S / Number of atoms: 63 / Formula weight: 570.487 / Formal charge: 0
Others

6a5w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9R0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A5W
History
Create componentJun 26, 2018
Initial releaseOct 10, 2018
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 12.01c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl
CACTVS 3.385OC(=O)c1ccc2nc(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+

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InChIKey

InChI 1.03NNWXFKHVPXSNGU-OOTKOPMESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
OpenEye OEToolkits 2.0.62-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid

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PDB entries

Showing all 2 items

PDB-6a5w:
FXR-LBD with HNC143 and SRC1

PDB-6a5y:
Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC143 and 9cRA and SRC1

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