N(sup 4),n(sup 13),n(sup 14)-tris(n(sup 6)-amidinolysyl)apamin

Structural Information

Molecular Formula

C₈₂H₁₃₇N₃₃O₂₄S₄

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)[C@@H](C)O)CCC(=O)O)C)CCCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N)CCCCNC(=N)N)CCCCNC(=N)N

InChI

InChI=1S/C82H137N33O24S4/c1-37(2)28-51-72(132)112-53-33-141-140-32-43(83)65(125)110-52(30-59(86)119)73(133)113-55(75(135)104-44(14-7-10-24-95-80(88)89)66(126)101-40(5)79(139)115-27-13-17-56(115)77(137)107-49(20-23-60(120)121)71(131)114-61(41(6)116)78(138)100-39(4)64(124)109-51)35-143-142-34-54(76(136)106-47(18-21-57(84)117)69(129)105-48(19-22-58(85)118)70(130)108-50(62(87)122)29-42-31-94-36-98-42)111-68(128)46(16-9-12-26-97-82(92)93)103-67(127)45(15-8-11-25-96-81(90)91)102-63(123)38(3)99-74(53)134/h31,36-41,43-56,61,116H,7-30,32-35,83H2,1-6H3,(H2,84,117)(H2,85,118)(H2,86,119)(H2,87,122)(H,94,98)(H,99,134)(H,100,138)(H,101,126)(H,102,123)(H,103,127)(H,104,135)(H,105,129)(H,106,136)(H,107,137)(H,108,130)(H,109,124)(H,110,125)(H,111,128)(H,112,132)(H,113,133)(H,114,131)(H,120,121)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t38-,39-,40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1

InChIKey

WRGMSKJQROKLIK-NXQZUYNJSA-N

Compound name

3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-47-(2-amino-2-oxoethyl)-4,34,37-tris(4-carbamimidamidobutyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid

Related CIDs

• CID 90684464