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- ChemComp-4V6: (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4V6
NameName: (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Synonyms: BPAM-321

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Chemical information

Composition
Formula: C10H13ClN2O2S / Number of atoms: 29 / Formula weight: 260.74 / Formal charge: 0
Others

5buu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4V6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BUU
History
Create componentJun 4, 2015
Initial releaseFeb 17, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O
CACTVS 3.385C[CH]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C
OpenEye OEToolkits 1.9.2CC1N(c2ccc(cc2S(=O)(=O)N1C)Cl)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C
OpenEye OEToolkits 1.9.2C[C@@H]1N(c2ccc(cc2S(=O)(=O)N1C)Cl)C

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InChI

InChI 1.03InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1

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InChIKey

InChI 1.03KKDTTWULFNGREK-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.9.2(3R)-7-chloranyl-2,3,4-trimethyl-3H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-5buu:
Crystal structure of the GluA2 ligand-binding domain (L483Y-N754S) in complex with glutamate and BPAM-321 at 2.07 A resolution

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