Protegrin-1

Structural Information

Molecular Formula

C₈₈H₁₄₇N₃₇O₁₉S₄

SMILES

CC(C)C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC1=O)CC4=CC=C(C=C4)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C88H147N37O19S4/c1-44(2)34-56(117-70(132)52(20-12-30-105-85(95)96)113-64(128)38-109-63(127)37-110-69(131)50(89)18-10-28-103-83(91)92)74(136)120-60-41-146-148-43-62(80(142)124-66(45(3)4)81(143)111-39-65(129)112-51(68(90)130)19-11-29-104-84(93)94)123-82(144)67(46(5)6)125-79(141)61-42-147-145-40-59(121-76(138)58(119-78(60)140)36-48-24-26-49(126)27-25-48)77(139)116-54(22-14-32-107-87(99)100)72(134)114-53(21-13-31-106-86(97)98)71(133)115-55(23-15-33-108-88(101)102)73(135)118-57(75(137)122-61)35-47-16-8-7-9-17-47/h7-9,16-17,24-27,44-46,50-62,66-67,126H,10-15,18-23,28-43,89H2,1-6H3,(H2,90,130)(H,109,127)(H,110,131)(H,111,143)(H,112,129)(H,113,128)(H,114,134)(H,115,133)(H,116,139)(H,117,132)(H,118,135)(H,119,140)(H,120,136)(H,121,138)(H,122,137)(H,123,144)(H,124,142)(H,125,141)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1

InChIKey

FRUSITGRABAQQC-UEDJBKKJSA-N

Compound name

(1R,4S,7R,12R,15S,18R,21S,24S,27S,30S)-N-[(2S)-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-7-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-21-benzyl-24,27,30-tris(3-carbamimidamidopropyl)-4-[(4-hydroxyphenyl)methyl]-3,6,14,17,20,23,26,29,32-nonaoxo-15-propan-2-yl-9,10,34,35-tetrathia-2,5,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-12-carboxamide

Related CIDs

• CID 16130513