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Substance Name: Tertiapin
RN: 58694-52-3
UNII: 3A7MX9B7E8
InChIKey: QWKNGDWCZWKGME-NPHAJLTCSA-N

Note

  • Bee venom peptide.

Molecular Formula

  • C106-H180-N34-O23-S5

Molecular Weight

  • 2459.13
 

Classification Codes

  • Cardiovascular Agents
  • Membrane Transport Modulators
  • Potassium Channel Blockers
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Names and Synonyms

Name of Substance

  • Tertiapin

Synonym

  • UNII-3A7MX9B7E8

Systematic Name

  • Tertia-pin (reduced)

Registry Numbers

CAS Registry Number

  • 58694-52-3

FDA UNII

  • 3A7MX9B7E8

System Generated Number

  • 0058694523

Structure Descriptors

InChI

1S/C106H180N34O23S5/c1-11-56(7)83(137-93(151)68(32-24-39-118-106(115)116)126-97(155)73(45-80(112)141)130-101(159)78(53-167)136-98(156)74(46-81(113)142)131-100(158)77(52-166)135-94(152)70(42-55(5)6)128-87(145)58(9)111)103(161)138-84(57(8)12-2)104(162)139-85(59(13-3)14-4)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-168-10)92(150)134-76(51-165)99(157)129-71(43-60-47-119-63-27-16-15-26-62(60)63)95(153)125-66(29-18-21-36-108)90(148)124-67(30-19-22-37-109)91(149)133-75(50-164)88(146)120-49-82(143)122-65(31-23-38-110)89(147)123-64(86(114)144)28-17-20-35-107/h15-16,26-27,47-48,54-59,64-79,83-85,119,164-167H,11-14,17-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76?,77-,78-,79-,83-,84-,85-/m0/s1

InChIKey

QWKNGDWCZWKGME-NPHAJLTCSA-N

Smiles

N(C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC([C@H]([C@H](CC)C)NC([C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(N)=N)NC([C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC([C@H](C)N)=O)CC(N)=O)=O)=O)=O)C(CC)CC)Cc1[nH]cnc1)=O)[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N)CCCN)CS)=O)CCCCN)CCCCN)=O)Cc1c[nH]c2c1cccc2)=O)CS)=O)CCSC