Therapeutic Targets Database
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TTD Drug ID: DNC005994

Drug Information
NameBbs-Arg-(D-Pip)-Gly-S-(GS)3-Gly-Hir
IndicationNot AvailableExperimental    
Structure

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InChI1S/C108H158N26O41S/c1-8-56(4)89(105(171)134-41-15-20-77(134)103(1
69)126-64(32-37-86(150)151)95(161)123-63(31-36-85(148)149)96(162)
129-70(44-58-21-25-60(139)26-22-58)100(166)128-68(42-55(2)3)98(16
4)127-67(106(172)173)29-34-78(109)140)131-97(163)65(33-38-87(152)
153)124-94(160)62(30-35-84(146)147)125-99(165)69(43-57-16-10-9-11
-17-57)130-101(167)71(45-88(154)155)118-79(141)46-113-90(156)72(5
1-135)119-80(142)47-114-91(157)73(52-136)120-81(143)48-115-92(158
)74(53-137)121-82(144)49-116-93(159)75(54-138)122-83(145)50-117-1
02(168)76-19-12-13-40-133(76)104(170)66(18-14-39-112-107(110)111)
132-176(174,175)61-27-23-59(24-28-61)108(5,6)7/h9-11,16-17,21-28,
55-56,62-77,89,132,135-139H,8,12-15,18-20,29-54H2,1-7H3,(H2,109,1
40)(H,113,156)(H,114,157)(H,115,158)(H,116,159)(H,117,168)(H,118,
141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,161)(H,124
,160)(H,125,165)(H,126,169)(H,127,164)(H,128,166)(H,129,162)(H,13
0,167)(H,131,163)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,1
54,155)(H,172,173)(H4,110,111,112)/t56-,62-,63-,64-,65-,66-,67-,6
8-,69-,70-,71-,72-,73-,74-,75-,76+,77-,89-/m0/s1
InChIKeyQVAVWYLBNALTPM-TVNHPFTQSA-N
Canonical SMILESCCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C
(C=C2)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C
(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)
CNC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C4CCCCN4C(=
O)C(CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C    
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC
(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC
(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=
CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]
(CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]
4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
TargetThrombinInhibitor[1]
Ref 1Bioorg Med Chem Lett. 2005 Dec 1;15(23):5120-3. Epub 2005 Oct 3.Transforming bivalent ligands into retractable enzyme inhibitors through polypeptide-protein interactions. To Reference



 

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