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- ChemComp-2QC: 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2QC
NameName: 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine

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Chemical information

Composition
Formula: C9H9N3S / Number of atoms: 22 / Formula weight: 191.253 / Formal charge: 0
Others

4nyb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NYB
History
Create componentJan 8, 2014
Initial releaseJun 4, 2014
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

ACDLabs 12.01n1nscc1c2ccc(cc2)CN
CACTVS 3.385NCc1ccc(cc1)c2csnn2
OpenEye OEToolkits 1.7.6c1cc(ccc1CN)c2csnn2

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(cc1)c2csnn2
OpenEye OEToolkits 1.7.6c1cc(ccc1CN)c2csnn2

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InChI

InChI 1.03InChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2

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InChIKey

InChI 1.03FWSCINFUBQNPJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
OpenEye OEToolkits 1.7.6[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine

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PDB entries

Showing all 3 items

PDB-4nyb:
Crystal structure of the E. coli thiM riboswitch in complex with (4-(1,2,3-thiadiazol-4-yl)phenyl)methanamine

PDB-5fe5:
Crystal structure of human PCAF bromodomain in complex with fragment MB093 (fragment 7)

PDB-7r3u:
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

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