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- ChemComp-0BL: (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BL
NameName: (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C22H21N3O2S / Number of atoms: 49 / Formula weight: 391.486 / Formal charge: 0
Others

7oqu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0BL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OQU
History
Create componentJun 4, 2021
Initial releaseJun 22, 2022
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 3.385C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
OpenEye OEToolkits 2.0.7CC1c2ccccc2OC1C(=O)NCc3c(cc(s3)C(=N)N)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1[C@H](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)[C@@H]2[C@H](c3ccccc3O2)C)c4ccccc4)\N

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InChI

InChI 1.03InChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1

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InChIKey

InChI 1.03QERFBMVUQIBGIZ-RBZFPXEDSA-N

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PDB entries

Showing all 1 items

PDB-7oqu:
Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ180

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