Alpha-conotoxin auib

Structural Information

Molecular Formula

C₆₅H₈₉N₁₇O₂₁S₄

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)CN)C(=O)N[C@H](C(=O)N1)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)CO)C(=O)N)CC(=O)O)CC(=O)N)[C@@H](C)O

InChI

InChI=1S/C65H89N17O21S4/c1-31-53(91)79-51(32(2)84)62(100)74-39(23-48(67)86)64(102)80-18-6-11-45(80)60(98)72-37(24-50(88)89)55(93)76-41(52(68)90)27-104-106-29-43-59(97)75-40(26-83)56(94)73-38(22-34-14-16-35(85)17-15-34)63(101)82-20-8-13-47(82)65(103)81-19-7-12-46(81)61(99)78-44(30-107-105-28-42(57(95)77-43)70-49(87)25-66)58(96)71-36(54(92)69-31)21-33-9-4-3-5-10-33/h3-5,9-10,14-17,31-32,36-47,51,83-85H,6-8,11-13,18-30,66H2,1-2H3,(H2,67,86)(H2,68,90)(H,69,92)(H,70,87)(H,71,96)(H,72,98)(H,73,94)(H,74,100)(H,75,97)(H,76,93)(H,77,95)(H,78,99)(H,79,91)(H,88,89)/t31-,32+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1

InChIKey

SVNSCQIKKAACJG-SBLJLSJOSA-N

Compound name

2-[(1R,6R,9S,12S,18S,21S,24S,27S,30R,33S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-18-(2-amino-2-oxoethyl)-27-benzyl-6-carbamoyl-21-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-45-[(4-hydroxyphenyl)methyl]-24-methyl-8,11,17,20,23,26,29,32,38,44,47,50,52-tridecaoxo-3,4,55,56-tetrathia-7,10,16,19,22,25,28,31,37,43,46,49,51-tridecazapentacyclo[28.20.7.012,16.033,37.039,43]heptapentacontan-9-yl]acetic acid

Related CIDs

• CID 73755065