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- ChemComp-DJQ: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJQ
NameName: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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Chemical information

Composition
Formula: C27H27N7O3 / Number of atoms: 64 / Formula weight: 497.548 / Formal charge: 0
Others

6fin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FIN
History
Create componentJan 19, 2018
Initial releaseNov 28, 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

CACTVS 3.385O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7

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InChI

InChI 1.03InChI=1S/C27H27N7O3/c35-25(19-8-9-22-20(14-19)15-28-30-22)32-12-10-27(11-13-32)26(36)33(17-34(27)21-4-2-1-3-5-21)16-23-29-24(31-37-23)18-6-7-18/h1-5,8-9,14-15,18H,6-7,10-13,16-17H2,(H,28,30)

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InChIKey

InChI 1.03SCNJPRUXBGWNTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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PDB entries

Showing all 1 items

PDB-6fin:
DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8%

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