N2-(4-(aminomethyl)benzoyl)-arg-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₇H₁₄₃N₃₃O₂₁S₂

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(=O)C6=CC=C(C=C6)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O

InChI

InChI=1S/C97H143N33O21S2/c98-38-4-3-14-63-82(140)124-69(36-37-76(133)134)91(149)130-45-11-21-75(130)90(148)127-71(48-54-27-34-61(132)35-28-54)86(144)123-65(17-7-41-113-94(105)106)81(139)121-68(20-10-44-116-97(110)151)84(142)128-73(88(146)117-62(77(100)135)15-5-39-111-92(101)102)51-152-153-52-74(89(147)126-70(47-53-25-32-60(131)33-26-53)85(143)122-66(80(138)119-63)19-9-43-115-96(109)150)129-87(145)72(49-56-24-29-57-12-1-2-13-59(57)46-56)125-83(141)67(18-8-42-114-95(107)108)120-79(137)64(16-6-40-112-93(103)104)118-78(136)58-30-22-55(50-99)23-31-58/h1-2,12-13,22-35,46,62-75,131-132H,3-11,14-21,36-45,47-52,98-99H2,(H2,100,135)(H,117,146)(H,118,136)(H,119,138)(H,120,137)(H,121,139)(H,122,143)(H,123,144)(H,124,140)(H,125,141)(H,126,147)(H,127,148)(H,128,142)(H,129,145)(H,133,134)(H4,101,102,111)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H3,109,115,150)(H3,110,116,151)/t62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-/m0/s1

InChIKey

OJYUZEBHOMPVKO-GIPRUFCXSA-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-[[4-(aminomethyl)benzoyl]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 16131693