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- ChemComp-HRQ: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HRQ
NameName: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide

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Chemical information

Composition
Formula: C21H23N3O2 / Number of atoms: 49 / Formula weight: 349.426 / Formal charge: 0
Others

6q9y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q9Y
History
Create componentDec 18, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1cccc2c1[nH]cc2C(=O)N[CH]3CCN(C3)c4ccc(C)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N2CCC(C2)NC(=O)c3c[nH]c4c3cccc4OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc2c1[nH]cc2C(=O)N[C@H]3CCN(C3)c4ccc(C)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N2CC[C@@H](C2)NC(=O)c3c[nH]c4c3cccc4OC

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InChI

InChI 1.03InChI=1S/C21H23N3O2/c1-14-6-8-16(9-7-14)24-11-10-15(13-24)23-21(25)18-12-22-20-17(18)4-3-5-19(20)26-2/h3-9,12,15,22H,10-11,13H2,1-2H3,(H,23,25)/t15-/m0/s1

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InChIKey

InChI 1.03GMGMKERXGPBQDO-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-6q9y:
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 16 AT 1.20A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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