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- ChemComp-NS2: [(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: NS2
NameName: [(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone
Commentmedication, antagonist*YM

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Chemical information

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

6tp3

Type: non-polymer / PDB classification: HETAIN / Three letter code: NS2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TP3
History
Create componentDec 12, 2019
Initial releaseJan 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / PubChem / SureChEMBL / 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 3.385COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C]3(C)c4[nH]c5c(C)c(Cl)ccc5n4
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1[nH]c(n2)C3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C@@]3(C)c4[nH]c5c(C)c(Cl)ccc5n4
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1[nH]c(n2)[C@@]3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl

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InChI

InChI 1.03InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1

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InChIKey

InChI 1.03NBGABHGMJVIVBW-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-6tp3:
Crystal structure of the Orexin-1 receptor in complex with daridorexant

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