N2-(2-fluorobenzoyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₆H₁₃₉FN₃₂O₂₁S₂

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=CC=C6F)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/C96H139FN32O21S2/c97-60-17-4-3-16-59(60)77(135)117-63(20-8-40-111-92(102)103)78(136)119-66(22-10-42-113-94(106)107)82(140)124-71(49-54-26-31-55-14-1-2-15-56(55)46-54)86(144)128-73-51-152-151-50-72(87(145)116-61(76(99)134)19-7-39-110-91(100)101)127-83(141)67(24-12-44-115-96(109)150)120-80(138)64(21-9-41-112-93(104)105)122-85(143)70(48-53-29-34-58(131)35-30-53)126-89(147)74-25-13-45-129(74)90(148)68(36-37-75(132)133)123-81(139)62(18-5-6-38-98)118-79(137)65(23-11-43-114-95(108)149)121-84(142)69(125-88(73)146)47-52-27-32-57(130)33-28-52/h1-4,14-17,26-35,46,61-74,130-131H,5-13,18-25,36-45,47-51,98H2,(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

PBMDTHZGLFPZJY-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-[(2-fluorobenzoyl)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 16131684