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- ChemComp-KLB: 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KLB
NameName: 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C14H12N4S / Number of atoms: 31 / Formula weight: 268.337 / Formal charge: 0
Others

6rwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KLB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RWH
History
Create componentJun 5, 2019
Initial releaseJun 17, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2c3cnc[nH]3)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(c(s1)c2cnc[nH]2)c3ccccc3)/N

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InChI

InChI 1.03InChI=1S/C14H12N4S/c15-14(16)12-6-10(9-4-2-1-3-5-9)13(19-12)11-7-17-8-18-11/h1-8H,(H3,15,16)(H,17,18)

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InChIKey

InChI 1.03FXABOLLAJZFHEL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rwh:
Fragment AZ-007 binding at a primary and secondary binding site of the the p53pT387/14-3-3 sigma complex

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