[125I]tertiapin Y1/K12/Q13   Click here for help

GtoPdb Ligand ID: 2382

 Ligand is labelled  Ligand is radioactive
Comment: Radiolabelled deriviative of tertiapin
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCCN)CCCCN)CS)CCCCN)CCCCN)Cc1c[nH]c2c1cccc2)CS)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(C(CC)C)NC(=O)C(C(CC)C)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)CC(C)C)CS)CC(=O)N)CS)CC(=O)N)CCCN=C(N)N
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChI InChI=1S/C112H187N33O26S4/c1-9-60(6)89(142-99(158)73(33-24-46-124-112(122)123)130-102(161)78(51-86(120)148)136-106(165)83(58-175)141-103(162)79(52-87(121)149)137-105(164)82(57-174)140-100(159)76(48-59(4)5)134-92(151)67(118)49-63-35-37-65(146)38-36-63)108(167)143-90(61(7)10-2)109(168)144-91(62(8)11-3)110(169)145-47-25-34-84(145)107(166)132-72(31-17-22-44-116)96(155)131-74(39-40-85(119)147)98(157)139-81(56-173)104(163)135-77(50-64-53-125-68-27-13-12-26-66(64)68)101(160)129-70(29-15-20-42-114)95(154)128-71(30-16-21-43-115)97(156)138-80(55-172)93(152)126-54-88(150)127-69(28-14-19-41-113)94(153)133-75(111(170)171)32-18-23-45-117/h12-13,26-27,35-38,53,59-62,67,69-84,89-91,125,146,172-175H,9-11,14-25,28-34,39-52,54-58,113-118H2,1-8H3,(H2,119,147)(H2,120,148)(H2,121,149)(H,126,152)(H,127,150)(H,128,154)(H,129,160)(H,130,161)(H,131,155)(H,132,166)(H,133,153)(H,134,151)(H,135,163)(H,136,165)(H,137,164)(H,138,156)(H,139,157)(H,140,159)(H,141,162)(H,142,158)(H,143,167)(H,144,168)(H,170,171)(H4,122,123,124)/t60-,61-,62-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-,90-,91-/m0/s1
InChI Key ZBLPZPDBJUWUTH-HUVNXVGSSA-N
Classification Click here for help
Compound class Peptide or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652558
PubChem CID 16130981
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