Nh2-pro-val-thr-gly-cys(x1)-gly-glu-arg-thr-glu-gly-arg-cys(x1)-leu-his-oh

Structural Information

Molecular Formula

C₆₄H₁₀₅N₂₃O₂₂S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)CCCN=C(N)N)CCC(=O)O)O

InChI

InChI=1S/C64H105N23O22S2/c1-29(2)20-39(57(103)83-40(62(108)109)21-33-22-69-28-76-33)82-58(104)42-27-111-110-26-41(79-45(92)25-75-59(105)49(31(5)88)87-60(106)48(30(3)4)85-53(99)34-10-7-17-70-34)52(98)74-24-44(91)78-38(14-16-47(95)96)55(101)80-36(12-9-19-72-64(67)68)56(102)86-50(32(6)89)61(107)81-37(13-15-46(93)94)51(97)73-23-43(90)77-35(54(100)84-42)11-8-18-71-63(65)66/h22,28-32,34-42,48-50,70,88-89H,7-21,23-27H2,1-6H3,(H,69,76)(H,73,97)(H,74,98)(H,75,105)(H,77,90)(H,78,91)(H,79,92)(H,80,101)(H,81,107)(H,82,104)(H,83,103)(H,84,100)(H,85,99)(H,86,102)(H,87,106)(H,93,94)(H,95,96)(H,108,109)(H4,65,66,71)(H4,67,68,72)/t31-,32-,34+,35+,36+,37+,38+,39+,40+,41+,42+,48+,49+,50+/m1/s1

InChIKey

FWJMCFWGKKOGCC-UOTUPTIZSA-N

Compound name

(2S)-2-[[(2S)-2-[[(4R,7S,13S,16S,19S,22S,28R)-13,22-bis(2-carboxyethyl)-7,19-bis[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-28-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Related CIDs

• CID 25078082