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- ChemComp-S7R: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7R
NameName: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C23H24ClN5OS / Number of atoms: 55 / Formula weight: 453.988 / Formal charge: 0
Others

8byc

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BYC
History
Create componentDec 14, 2022
Modify coordinatesDec 15, 2022
Initial releaseAug 2, 2023
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

CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl)c4cc(sc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N

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InChI

InChI 1.06InChI=1S/C23H24ClN5OS/c24-17-4-6-18(7-5-17)29-23(8-10-27-11-9-23)22(30)28-19-3-1-2-15(12-19)16-13-20(21(25)26)31-14-16/h1-7,12-14,27,29H,8-11H2,(H3,25,26)(H,28,30)

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InChIKey

InChI 1.06NWVQLOGJVFRATP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8byc:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1075316)

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