Nh2-cys(x1)-tyr-ala-ala-ala-gln-trp-asp-phe-gly-asn-thr-met-cys(x1)-gln-cooh

Structural Information

Molecular Formula

C₇₃H₉₉N₁₉O₂₃S₃

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CCSC)[C@@H](C)O)CC(=O)N)CC3=CC=CC=C3)CC(=O)O)CC4=CNC5=CC=CC=C54)CCC(=O)N)C

InChI

InChI=1S/C73H99N19O23S3/c1-34-60(101)81-36(3)62(103)84-45(19-21-54(75)95)65(106)89-50(27-40-30-78-44-14-10-9-13-42(40)44)68(109)90-52(29-58(99)100)69(110)88-48(25-38-11-7-6-8-12-38)64(105)79-31-57(98)83-51(28-56(77)97)70(111)92-59(37(4)93)72(113)85-46(23-24-116-5)66(107)91-53(71(112)86-47(73(114)115)20-22-55(76)96)33-118-117-32-43(74)63(104)87-49(26-39-15-17-41(94)18-16-39)67(108)82-35(2)61(102)80-34/h6-18,30,34-37,43,45-53,59,78,93-94H,19-29,31-33,74H2,1-5H3,(H2,75,95)(H2,76,96)(H2,77,97)(H,79,105)(H,80,102)(H,81,101)(H,82,108)(H,83,98)(H,84,103)(H,85,113)(H,86,112)(H,87,104)(H,88,110)(H,89,106)(H,90,109)(H,91,107)(H,92,111)(H,99,100)(H,114,115)/t34-,35-,36-,37+,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1

InChIKey

UINVXNHSQPWWTN-MIOORZDPSA-N

Compound name

(2S)-5-amino-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34S,37S,40S,43R)-43-amino-13-(2-amino-2-oxoethyl)-28-(3-amino-3-oxopropyl)-19-benzyl-22-(carboxymethyl)-10-[(1R)-1-hydroxyethyl]-40-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31,34,37-trimethyl-7-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131835
• CID 16131838