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

Structural Information

Molecular Formula

C₉₆H₁₃₉N₃₃O₂₃S₂

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+](=O)[O-])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/C96H139N33O23S2/c97-38-4-3-14-62-81(139)122-68(36-37-75(132)133)90(148)128-45-11-21-74(128)89(147)125-70(48-53-25-34-60(131)35-26-53)85(143)121-64(17-7-41-111-93(103)104)80(138)119-67(20-10-44-114-96(108)150)83(141)126-72(87(145)115-61(76(98)134)15-5-39-109-91(99)100)50-153-154-51-73(88(146)124-69(47-52-23-32-59(130)33-24-52)84(142)120-65(79(137)117-62)19-9-43-113-95(107)149)127-86(144)71(49-54-22-27-55-12-1-2-13-57(55)46-54)123-82(140)66(18-8-42-112-94(105)106)118-78(136)63(16-6-40-110-92(101)102)116-77(135)56-28-30-58(31-29-56)129(151)152/h1-2,12-13,22-35,46,61-74,130-131H,3-11,14-21,36-45,47-51,97H2,(H2,98,134)(H,115,145)(H,116,135)(H,117,137)(H,118,136)(H,119,138)(H,120,142)(H,121,143)(H,122,139)(H,123,140)(H,124,146)(H,125,147)(H,126,141)(H,127,144)(H,132,133)(H4,99,100,109)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H3,107,113,149)(H3,108,114,150)/t61-,62-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-/m0/s1

InChIKey

WXOQXWUSYKNAES-OHRJVICWSA-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)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[(4-nitrobenzoyl)amino]pentanoyl]amino]pentanoyl]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 16131691