Schembl29466605

Structural Information

Molecular Formula

C₈₉H₁₃₆N₃₂O₂₀S₂

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)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/C89H136N32O20S2/c90-34-4-3-15-57-74(130)115-62(32-33-69(124)125)83(139)121-41-11-21-68(121)82(138)118-64(44-49-25-30-54(123)31-26-49)78(134)114-59(18-8-38-106-87(99)100)73(129)112-61(20-10-40-108-89(102)141)76(132)119-66(80(136)109-56(70(92)126)16-6-36-104-85(95)96)46-142-143-47-67(81(137)117-63(43-48-23-28-53(122)29-24-48)77(133)113-60(72(128)111-57)19-9-39-107-88(101)140)120-79(135)65(45-50-22-27-51-12-1-2-13-52(51)42-50)116-75(131)58(17-7-37-105-86(97)98)110-71(127)55(91)14-5-35-103-84(93)94/h1-2,12-13,22-31,42,55-68,122-123H,3-11,14-21,32-41,43-47,90-91H2,(H2,92,126)(H,109,136)(H,110,127)(H,111,128)(H,112,129)(H,113,133)(H,114,134)(H,115,130)(H,116,131)(H,117,137)(H,118,138)(H,119,132)(H,120,135)(H,124,125)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,140)(H3,102,108,141)/t55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1

InChIKey

BFMIOKUANMOYQQ-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)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]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]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131670
• CID 16133651