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

Structural Information

Molecular Formula

C₉₆H₁₄₁N₃₃O₂₁S₂

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)N)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/C96H141N33O21S2/c97-38-4-3-14-62-81(139)123-68(36-37-75(132)133)90(148)129-45-11-21-74(129)89(147)126-70(48-53-25-34-60(131)35-26-53)85(143)122-64(17-7-41-112-93(104)105)80(138)120-67(20-10-44-115-96(109)150)83(141)127-72(87(145)116-61(76(99)134)15-5-39-110-91(100)101)50-151-152-51-73(88(146)125-69(47-52-23-32-59(130)33-24-52)84(142)121-65(79(137)118-62)19-9-43-114-95(108)149)128-86(144)71(49-54-22-27-55-12-1-2-13-57(55)46-54)124-82(140)66(18-8-42-113-94(106)107)119-78(136)63(16-6-40-111-92(102)103)117-77(135)56-28-30-58(98)31-29-56/h1-2,12-13,22-35,46,61-74,130-131H,3-11,14-21,36-45,47-51,97-98H2,(H2,99,134)(H,116,145)(H,117,135)(H,118,137)(H,119,136)(H,120,138)(H,121,142)(H,122,143)(H,123,139)(H,124,140)(H,125,146)(H,126,147)(H,127,141)(H,128,144)(H,132,133)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H3,108,114,149)(H3,109,115,150)/t61-,62-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-/m0/s1

InChIKey

HKYUSCGIIKAVIM-OHRJVICWSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-aminobenzoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-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 16131694