Recanaclotida

Structural Information

Molecular Formula

C₄₅H₇₃N₁₄O₂₁PS₆

SMILES

C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](CSSC[C@H]2C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(C)C)COP(=O)(O)O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N3CCC[C@H]3C(=O)O)C(=O)O)O

InChI

InChI=1S/C45H73N14O21PS6/c1-18(2)8-22-36(65)56-27-15-86-87-17-29(44(73)74)50-32(62)10-49-42(71)33(20(4)60)58-41(70)28(54-34(63)19(3)46)16-85-84-13-25(39(68)53-24(37(66)51-22)11-80-81(77,78)79)55-35(64)21(47)12-82-83-14-26(57-40(27)69)38(67)52-23(9-31(48)61)43(72)59-7-5-6-30(59)45(75)76/h18-30,33,60H,5-17,46-47H2,1-4H3,(H2,48,61)(H,49,71)(H,50,62)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,64)(H,56,65)(H,57,69)(H,58,70)(H,73,74)(H,75,76)(H2,77,78,79)/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,33-/m0/s1

InChIKey

FZQZIDKDPOOFLL-VSMCNCMQSA-N

Compound name

(1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid

Related CIDs

• CID 122197529