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- ChemComp-81G: (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81G
NameName: (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one

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Chemical information

Composition
Formula: C21H21FN4O2S / Number of atoms: 50 / Formula weight: 412.48 / Formal charge: 0
Others

5u7r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 81G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U7R
History
Create componentDec 14, 2016
Initial releaseMar 29, 2017
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 12.01n5ncc(c1sc4c(c1)NC2(CCC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)N[C]4(CC[C](O)(CC4)c5ccc(F)cc5)Nc3c2
OpenEye OEToolkits 2.0.6Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)N[C@]4(CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2
OpenEye OEToolkits 2.0.6Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O

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InChI

InChI 1.03InChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+

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InChIKey

InChI 1.03NCRZDERILSVITP-OYRHEFFESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
OpenEye OEToolkits 2.0.61'-(4-fluorophenyl)-6-(5-methyl-1~{H}-pyrazol-4-yl)-1'-oxidanyl-spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-cyclohexane]-4-one

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PDB entries

Showing all 1 items

PDB-5u7r:
Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones

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