Synonyms: D-Ala-peptide T-amide | DAPTA
Comment: Adaptavir (DAPTA; RAP101) is a potent and selective CCR5 antagonist [ 1]. It acts as an HIV entry inhibitor.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](N)C
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Isomeric SMILES
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C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)O
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InChI
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InChI=1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1
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InChI Key
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AKWRNBWMGFUAMF-ZESMOPTKSA-N
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