apamin   

GtoPdb Ligand ID: 2311

Comment: Expressed by the venom gland of the honeybee (Apis mellifera)
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES NCCCCC1NC(=O)C2CSSCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC1=O)C)CCC2)CCC(=O)O)C(O)C)C)CC(C)C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1cnc[nH]1)CCC(=O)N)CCC(=O)N
Isomeric SMILES NCCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)C)CCC2)CCC(=O)O)[C@H](O)C)C)CC(C)C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1cnc[nH]1)CCC(=O)N)CCC(=O)N
InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
InChI Key YVIIHEKJCKCXOB-STYWVVQQSA-N
Classification
Compound class Peptide or derivative
Database Links
CAS Registry No. 24345-16-2 (source: Scifinder)
ChEMBL Ligand CHEMBL525408
GtoPdb PubChem SID 135651994
PubChem CID 16218850
Search Google for chemical match using the InChIKey YVIIHEKJCKCXOB-STYWVVQQSA-N
Search Google for chemicals with the same backbone YVIIHEKJCKCXOB
Search UniChem for chemical match using the InChIKey YVIIHEKJCKCXOB-STYWVVQQSA-N
Search UniChem for chemicals with the same backbone YVIIHEKJCKCXOB
Wikipedia Apamin

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Tocris
Apamin
Cat. No. 1652