N2-(4-chlorobenzoyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₆H₁₃₉ClN₃₂O₂₁S₂

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)Cl)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/C96H139ClN32O21S2/c97-58-30-28-56(29-31-58)77(135)117-63(16-6-40-111-92(102)103)78(136)119-66(18-8-42-113-94(106)107)82(140)124-71(49-54-22-27-55-12-1-2-13-57(55)46-54)86(144)128-73-51-152-151-50-72(87(145)116-61(76(99)134)15-5-39-110-91(100)101)127-83(141)67(20-10-44-115-96(109)150)120-80(138)64(17-7-41-112-93(104)105)122-85(143)70(48-53-25-34-60(131)35-26-53)126-89(147)74-21-11-45-129(74)90(148)68(36-37-75(132)133)123-81(139)62(14-3-4-38-98)118-79(137)65(19-9-43-114-95(108)149)121-84(142)69(125-88(73)146)47-52-23-32-59(130)33-24-52/h1-2,12-13,22-35,46,61-74,130-131H,3-11,14-21,36-45,47-51,98H2,(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

WLJIQFBIQOJSKD-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-chlorobenzoyl)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 16131687