H-cit-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-oh

Structural Information

Molecular Formula

C₉₀H₁₃₉N₃₁O₂₀S₂

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)CCCCN)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(=O)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C90H139N31O20S2/c91-35-5-3-17-58-74(127)114-63(18-4-6-36-92)83(136)121-43-13-24-70(121)82(135)118-66(46-51-28-33-56(123)34-29-51)78(131)113-60(20-9-38-104-86(96)97)73(126)111-62(22-11-42-108-90(102)141)76(129)119-68(80(133)115-64(84(137)138)23-12-39-105-87(98)99)48-142-143-49-69(81(134)117-65(45-50-26-31-55(122)32-27-50)77(130)112-61(72(125)110-58)21-10-41-107-89(101)140)120-79(132)67(47-52-25-30-53-14-1-2-15-54(53)44-52)116-75(128)59(19-8-37-103-85(94)95)109-71(124)57(93)16-7-40-106-88(100)139/h1-2,14-15,25-34,44,57-70,122-123H,3-13,16-24,35-43,45-49,91-93H2,(H,109,124)(H,110,125)(H,111,126)(H,112,130)(H,113,131)(H,114,127)(H,115,133)(H,116,128)(H,117,134)(H,118,135)(H,119,129)(H,120,132)(H,137,138)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,139)(H3,101,107,140)(H3,102,108,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1

InChIKey

WVYIDXSMFKWRCA-ADZSTZGASA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]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]pentatriacontane-20-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130654