H-arg-arg-nal-cys(x1)-tyr-arg-lys-d-lys-pro-tyr-arg-cit-cys(x1)-oh

Structural Information

Molecular Formula

C₇₇H₁₃₀N₃₂O₁₇S₂

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

InChI

InChI=1S/C77H130N32O17S2/c78-29-3-1-13-47-63(116)104-53(14-2-4-30-79)70(123)109-37-11-20-58(109)69(122)106-55(39-43-23-27-45(111)28-24-43)67(120)103-50(17-8-34-95-75(87)88)62(115)101-52(19-10-36-97-77(91)126)65(118)108-57(71(124)125)41-128-127-40-56(68(121)105-54(38-42-21-25-44(110)26-22-42)66(119)102-49(61(114)99-47)16-7-33-94-74(85)86)107-64(117)51(18-9-35-96-76(89)90)100-60(113)48(15-6-32-93-73(83)84)98-59(112)46(80)12-5-31-92-72(81)82/h21-28,46-58,110-111H,1-20,29-41,78-80H2,(H,98,112)(H,99,114)(H,100,113)(H,101,115)(H,102,119)(H,103,120)(H,104,116)(H,105,121)(H,106,122)(H,107,117)(H,108,118)(H,124,125)(H4,81,82,92)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H3,91,97,126)/t46-,47-,48-,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-/m0/s1

InChIKey

YDSALBABDXWDAV-SFDILLCNSA-N

Compound name

(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-carbamimidamidopentanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[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-carboxylic acid

Related CIDs

• CID 16131525