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- ChemComp-4XN: 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XN
NameName: 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

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Chemical information

Composition
Formula: C28H29N5O2 / Number of atoms: 64 / Formula weight: 467.562 / Formal charge: 0
Others

5c37

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4XN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C37
History
Other modificationJun 17, 2015
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c1c(ccc2n(C)ncc12)c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C6CC6)CC7
CACTVS 3.385Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[CH]6CCN(C6)C(=O)C7CC7
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4CC6CCN(C6)C(=O)C7CC7

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7

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InChI

InChI 1.03InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1

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InChIKey

InChI 1.03KYFZEWZCYBWMGN-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
OpenEye OEToolkits 1.9.26-[[(3R)-1-cyclopropylcarbonylpyrrolidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

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PDB entries

Showing all 1 items

PDB-5c37:
Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor

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