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- ChemComp-SUV: [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SUV
NameName: [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
Synonyms: suvorexant

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Chemical information

Composition
Formula: C23H23ClN6O2 / Number of atoms: 55 / Formula weight: 450.921 / Formal charge: 0
Others

4rnb
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SUV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RNB
History
Create componentOct 27, 2014
Initial releaseDec 24, 2014
Modify synonymsJun 5, 2020
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 12.01O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc(Cl)ccc4o3)CC5
CACTVS 3.385C[CH]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5

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InChI

InChI 1.03InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1

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InChIKey

InChI 1.03JYTNQNCOQXFQPK-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
OpenEye OEToolkits 1.7.6[(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone

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PDB entries

Showing all 4 items

PDB-4s0v:
Crystal structure of the human OX2 orexin receptor bound to the insomnia drug Suvorexant

PDB-4zj8:
Structures of the human OX1 orexin receptor bound to selective and dual antagonists

PDB-6to7:
Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution

PDB-6tpj:
Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution

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