Chembl3545122

Structural Information

Molecular Formula

C₆₅H₁₀₆N₁₈O₂₇S₄

SMILES

C[C@H]([C@H]1C(=O)NCC(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)N)N)CCC(=O)O)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)N[C@H](CC(C)C)C(=O)O)O

InChI

InChI=1S/C65H106N18O27S4/c1-25(2)15-35-56(99)80-41(60(103)82-49(28(7)8)65(109)110)24-114-111-21-38(58(101)77-37(64(107)108)16-26(3)4)72-44(87)20-70-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)71-63(106)48(27(5)6)81-53(96)32(67)18-43(69)86)23-113-112-22-39(59(102)74-33(54(97)76-35)11-13-45(88)89)79-55(98)34(12-14-46(90)91)73-57(100)36(19-47(92)93)75-52(95)31(66)17-42(68)85/h25-41,48-50,84H,11-24,66-67H2,1-10H3,(H2,68,85)(H2,69,86)(H,70,105)(H,71,106)(H,72,87)(H,73,100)(H,74,102)(H,75,95)(H,76,97)(H,77,101)(H,78,94)(H,79,98)(H,80,99)(H,81,96)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,107,108)(H,109,110)/t29-,30+,31+,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,48-,49-,50-/m0/s1

InChIKey

WGEWYYPHYMGJNT-HLHYUOOASA-N

Compound name

(2R)-2-[[(4R,10S,13R,18R,21S,24S,27R)-18-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-21-(2-carboxyethyl)-27-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-10-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-6,9,12,19,22,25-hexaoxo-1,2,15,16-tetrathia-5,8,11,20,23,26-hexazacyclooctacosane-4-carbonyl]amino]-4-methylpentanoic acid

Related CIDs

• CID 118753634