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Substance Name: alpha-Conotoxin sia
RN: 135190-31-7
InChIKey: AABGBLUUWZOOHU-NHONWNSMSA-N

Molecular Formula

  • C60-H82-N18-O17-S4

Molecular Weight

  • 1455.68
 
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Names and Synonyms

Name of Substance

  • alpha-Conotoxin sia

Systematic Name

  • Conotoxin G I, 1-L-tyrosine-4-L-histidine-9-L-lysine-10-L-asparagine-11-L-phenylalanine-12-L-aspartic acid-

Registry Numbers

CAS Registry Number

  • 135190-31-7

System Generated Number

  • 0135190317

Structure Descriptors

InChI

1S/C60H82N18O17S4/c1-30-50(85)75-42-26-97-99-27-43(76-51(86)35(62)18-32-12-14-34(79)15-13-32)58(93)77-44(57(92)73-40(20-33-23-65-29-67-33)60(95)78-17-7-11-45(78)59(94)68-30)28-98-96-25-41(49(64)84)74-56(91)39(22-48(82)83)72-54(89)37(19-31-8-3-2-4-9-31)70-55(90)38(21-46(63)80)71-53(88)36(10-5-6-16-61)69-47(81)24-66-52(42)87/h2-4,8-9,12-15,23,29-30,35-45,79H,5-7,10-11,16-22,24-28,61-62H2,1H3,(H2,63,80)(H2,64,84)(H,65,67)(H,66,87)(H,68,94)(H,69,81)(H,70,90)(H,71,88)(H,72,89)(H,73,92)(H,74,91)(H,75,85)(H,76,86)(H,77,93)(H,82,83)/t30-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

InChIKey

AABGBLUUWZOOHU-NHONWNSMSA-N

Smiles

S1SC[C@@H]2NC([C@@H](NC(=O)[C@@H]3CCCN3C([C@@H](NC([C@H](CSSC[C@@H](NC([C@H](CC(O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC2=O)=O)C(N)=O)NC(=O)[C@H](C1)NC(=O)[C@H](Cc1ccc(cc1)O)N)=O)Cc1cnc[nH]1)=O)C)=O