Tc14006

Structural Information

Molecular Formula

C₈₃H₁₄₀N₃₄O₂₀S₂

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(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCNC(=O)N)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)O)CCCNC(=O)N)CCCNC(=O)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C83H140N34O20S2/c84-31-3-1-14-50-67(124)111-56(15-2-4-32-85)75(132)117-40-12-22-62(117)74(131)114-59(42-46-25-29-48(119)30-26-46)71(128)110-53(18-8-37-102-81(95)135)66(123)108-55(20-10-39-104-83(97)137)68(125)115-60(72(129)112-57(76(133)134)21-11-36-101-80(93)94)43-138-139-44-61(73(130)113-58(41-45-23-27-47(118)28-24-45)70(127)109-52(65(122)106-50)17-7-35-100-79(91)92)116-69(126)54(19-9-38-103-82(96)136)107-64(121)51(16-6-34-99-78(89)90)105-63(120)49(86)13-5-33-98-77(87)88/h23-30,49-62,118-119H,1-22,31-44,84-86H2,(H,105,120)(H,106,122)(H,107,121)(H,108,123)(H,109,127)(H,110,128)(H,111,124)(H,112,129)(H,113,130)(H,114,131)(H,115,125)(H,116,126)(H,133,134)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H3,95,102,135)(H3,96,103,136)(H3,97,104,137)/t49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-/m0/s1

InChIKey

WFGNULRBYQAVJA-HWTOFXQGSA-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-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-9-(3-carbamimidamidopropyl)-23,26-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 16130535