Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-Cl TIBO as Explained by Potential Energy Surface and 13C and 1H NMR Calculations, Based on ab initio and Density Functional Study

Journal of Chemical Information and Computer Sciences

Volumn 43, Issue 5, 2003, Pages 1412-1422

  Saen Oon, Suwipa ^a   Hannongbua, Supa ^a   Wolschann, Peter ^b  

^a KASETSART UNIVERSITY   (Thailand)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; CRYSTAL STRUCTURE; NUCLEAR MAGNETIC RESONANCE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

CHEMICAL SHIFT;

ENZYME INHIBITION;

9 CHLORO 4,5,6,7 TETRAHYDRO 5 METHYL 6 (3 METHYL 2 BUTENYL)IMIDAZO[4,5,1 JK][1,4]BENZODIAZEPINE 2(1H) THIONE; BENZODIAZEPINE DERIVATIVE; IMIDAZOLE DERIVATIVE; RNA DIRECTED DNA POLYMERASE; RNA DIRECTED DNA POLYMERASE INHIBITOR;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; DRUG ANTAGONISM; HUMAN; NUCLEAR MAGNETIC RESONANCE; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BENZODIAZEPINES; CRYSTALLOGRAPHY, X-RAY; HIV-1 REVERSE TRANSCRIPTASE; HUMANS; IMIDAZOLES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; REVERSE TRANSCRIPTASE INHIBITORS; THERMODYNAMICS;

EID: 0142008937     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0340299     Document Type: Article

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