88217-10-1 (((1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-Aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-16-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontane-19-carboxamide)

CAS号:
88217-10-1
英文名称:
(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-Aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-16-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontane-19-carboxamide
分子式:
C58H88N22O17S4
分子量:
1493.71652507782
简介:
α-Conotoxin M I 是 mAChR 和 α1β1γδ nAChR 的选择性和有效的抑制剂,但对尼古丁刺激的多巴胺释放无影响。α-Conotoxin 毒素是一种小的、富含二硫的多肽,竞争性地抑制肌肉和神经元的尼古丁 AChR。

(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-Aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-16-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontane-19-carboxamide(88217-10-1)名称与标识符

名称

英文别名:
Alpha-Conotoxin MI;conotoxin MI_smartox;alpha-Conotoxin M I;CTX MI;(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-Aminoacetyl)amino]-5-(diaminomethylidene;α-Conotoxin M I;

标识符

InChIKey:
QRUYGZMUMCKQPG-JCXWEINESA-N
Inchi:
1S/C58H88N22O17S4/c1-28-47(87)77-39-24-99-101-26-41(78-50(90)33(70-44(84)19-60)7-4-14-66-58(63)64)55(95)79-40(54(94)74-36(17-30-20-65-27-68-30)57(97)80-15-5-8-42(80)56(96)69-28)25-100-98-23-38(46(62)86)76-53(93)37(22-81)75-51(91)34(16-29-9-11-31(82)12-10-29)72-52(92)35(18-43(61)83)73-49(89)32(6-2-3-13-59)71-45(85)21-67-48(39)88/h9-12,20,27-28,32-42,81-82H,2-8,13-19,21-26,59-60H2,1H3,(H2,61,83)(H2,62,86)(H,65,68)(H,67,88)(H,69,96)(H,70,84)(H,71,85)(H,72,92)(H,73,89)(H,74,94)(H,75,91)(H,76,93)(H,77,87)(H,78,90)(H,79,95)(H4,63,64,66)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
SMILES:
S1C[C@H]2C(N[C@@H](CC3=CN=CN3)C(N3CCC[C@H]3C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@@H](CO)C(N[C@H](C(N)=O)CS1)=O)=O)CC1C=CC(=CC=1)O)=O)=O)CCCCN)=O)=O)CSSC[C@@H](C(N2)=O)NC([C@H](CCC/N=C(\N)/N)NC(CN)=O)=O)=O)C)=O)=O)=O

(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-Aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-16-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontane-19-carboxamide(88217-10-1)物化性质

计算特性

  • 氢键供体数量 : 21
  • 氢键受体数量 : 25
  • 可旋转化学键数量 : 20
  • 重原子数量 : 101
  • 复杂度 : 2960
  • 拓扑分子极性表面积 : 743

(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-Aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-16-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontane-19-carboxamide(88217-10-1)推荐厂家 更多厂家(2)

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