N2-[amino(imino)methyl]-arg-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₀H₁₃₈N₃₄O₂₀S₂

SMILES

C1C[C@H]2C(=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)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCC(=O)O)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C90H138N34O20S2/c91-34-4-3-14-56-73(132)117-62(32-33-69(127)128)83(142)124-41-11-21-68(124)82(141)120-64(44-49-25-30-54(126)31-26-49)78(137)116-57(16-6-36-106-85(95)96)72(131)113-60(19-10-40-110-90(104)144)75(134)121-66(80(139)111-55(70(92)129)15-5-35-105-84(93)94)46-145-146-47-67(81(140)119-63(43-48-23-28-53(125)29-24-48)77(136)115-58(71(130)112-56)18-9-39-109-89(103)143)122-79(138)65(45-50-22-27-51-12-1-2-13-52(51)42-50)118-74(133)59(17-7-37-107-86(97)98)114-76(135)61(123-88(101)102)20-8-38-108-87(99)100/h1-2,12-13,22-31,42,55-68,125-126H,3-11,14-21,32-41,43-47,91H2,(H2,92,129)(H,111,139)(H,112,130)(H,113,131)(H,114,135)(H,115,136)(H,116,137)(H,117,132)(H,118,133)(H,119,140)(H,120,141)(H,121,134)(H,122,138)(H,127,128)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,123)(H3,103,109,143)(H3,104,110,144)/t55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1

InChIKey

CSNJMAGFIVMYPV-SCJXVKRDSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-dicarbamimidamidopentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131672