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- ChemComp-4OT: [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4OT
NameName: [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone

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Chemical information

Composition
Formula: C24H21FN4O2S / Number of atoms: 53 / Formula weight: 448.513 / Formal charge: 0
Others

4zjc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4OT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZJC
History
Create componentApr 29, 2015
Initial releaseMar 9, 2016
External linksUniChem / ChemSpider / BindingDB / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C(C1CCCN1C(c2c(sc(C)n2)c3c(cccc3)F)=O)c4oc(nn4)c5ccccc5
CACTVS 3.385Cc1sc(c2ccccc2F)c(n1)C(=O)N3CCC[CH]3Cc4oc(nn4)c5ccccc5
OpenEye OEToolkits 1.9.2Cc1nc(c(s1)c2ccccc2F)C(=O)N3CCCC3Cc4nnc(o4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1sc(c2ccccc2F)c(n1)C(=O)N3CCC[C@H]3Cc4oc(nn4)c5ccccc5
OpenEye OEToolkits 1.9.2Cc1nc(c(s1)c2ccccc2F)C(=O)N3CCC[C@H]3Cc4nnc(o4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03HYBZWVLPALMACV-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone
OpenEye OEToolkits 1.9.2[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-4zjc:
Structures of the human OX1 orexin receptor bound to selective and dual antagonists

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