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- ChemComp-5XI: methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XI
NameName: methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

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Chemical information

Composition
Formula: C20H28N4O3 / Number of atoms: 55 / Formula weight: 372.461 / Formal charge: 0
Others

7v6a

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5XI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V6A
History
Create componentAug 25, 2021
Initial releaseMay 11, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
OpenEye OEToolkits 2.0.7CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
OpenEye OEToolkits 2.0.7CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC

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InChI

InChI 1.03InChI=1S/C20H28N4O3/c1-21-17-5-3-4-6-18(17)24(19(21)25)16-9-11-22(12-10-16)15-7-13-23(14-8-15)20(26)27-2/h3-6,15-16H,7-14H2,1-2H3

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InChIKey

InChI 1.03LFVHMTNJDWYMGD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7v6a:
Cry-EM structure of M4-c110-G protein complex

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