μ-Conotoxin Sx IIIA | CAS 1400096-00-5

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HIT ID:HIT218851663
Cas No:1400096-00-5
常用名:μ-Conotoxin Sx IIIA
IUPAC:(2S)-2-amino-5-carbamimidamido-N-[(1R,4S,10S,13S,16R,19S,22S,25S,28S,31R,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-10-(3-carbamimidamidopropyl)-61-{[(1S)-1-carbamoylethyl]carbamoyl}-22-(carbamoylmethyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecaazatricyclo[29.25.7.7^{16,36}]heptacontan-66-yl]pentanamide
IUPAC:(2S)-2-amino-5-carbamimidamido-N-[(1R,4S,10S,13S,16R,19S,22S,25S,28S,31R,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-10-(3-carbamimidamidopropyl)-61-{[(1S)-1-carbamoylethyl]carbamoyl}-22-(carbamoylmethyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecaazatricyclo[29.25.7.7^{16,36}]heptacontan-66-yl]pentanamide
InChI key:WKOVOITUIMWCMQ-DZXVQHEMSA-N

分子式:C86H152N34O26S6
分子量:2270.73
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@]([H])(NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N2)C(=O)N[C@@H](C)C(N)=O
SMILES:[H][C@]12CSSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@]([H])(NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N2)C(=O)N[C@@H](C)C(N)=O

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