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- ChemComp-SR9: (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: SR9
NameName: (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid

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Chemical information

Composition
Formula: C24H23N3O5S / Number of atoms: 56 / Formula weight: 465.522 / Formal charge: 0
Others

6z8n

Type: non-polymer / PDB classification: HETAIN / Three letter code: SR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z8N
History
Create componentJun 4, 2020
Initial releaseFeb 10, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)C[CH](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c3cccc4c3nccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)O)NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c3cccc4c3nccc4

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InChI

InChI 1.03InChI=1S/C24H23N3O5S/c1-15(2)13-19(24(29)30)26-23(28)18-14-27(20-10-4-3-9-17(18)20)33(31,32)21-11-5-7-16-8-6-12-25-22(16)21/h3-12,14-15,19H,13H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1

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InChIKey

InChI 1.03UURBOBOYEORQRN-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-6z8n:
Crystal structure of the neurotensin receptor 1 in complex with the small-molecule full agonist SRI-9829

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