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- ChemComp-H4C: 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: H4C
NameName: 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Synonyms: 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene

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Chemical information

Composition
Formula: C17H16ClN4S / Number of atoms: 39 / Formula weight: 343.854 / Formal charge: 1
Others

4c66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H4C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C66
History
Create componentSep 17, 2013
Initial releaseOct 2, 2013
Modify synonymsJun 5, 2020
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 12.01Clc4ccccc4C2=NCc1nnc([n+]1c3sc(cc23)CC)C
CACTVS 3.385CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23)c4ccccc4Cl
OpenEye OEToolkits 1.7.6CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4Cl)C

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SMILES CANONICAL

CACTVS 3.385CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23)c4ccccc4Cl
OpenEye OEToolkits 1.7.6CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4Cl)C

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InChI

InChI 1.03InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3/p+1

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InChIKey

InChI 1.03VMZUTJCNQWMAGF-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-4c66:
Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains

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