Conotoxin si

Structural Information

Molecular Formula

C₅₅H₈₈N₁₆O₁₆S₄

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N)N

InChI

InChI=1S/C55H88N16O16S4/c1-4-27(2)43(58)54(86)69-38(26-91)51(83)68-37(25-90)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36(24-89)46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(23-88)44(59)76/h12-15,27-28,31-40,43,72-73,88-91H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40?,43-/m0/s1

InChIKey

HZTKBXVGWKXCPU-DTTUQCIZSA-N

Compound name

(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

Related CIDs

• CID 163979
• CID 9877140
• CID 71308372