Protegrin-4

Structural Information

Molecular Formula

C₈₆H₁₃₈N₃₂O₁₉S₄

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC2=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](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)CC5=CC=C(C=C5)O

InChI

InChI=1S/C86H138N32O19S4/c1-9-45(8)68-82(137)115-61-41-141-138-38-58(76(131)109-53(20-14-28-99-85(93)94)71(126)104-36-65(123)108-57(75(130)118-68)32-47-33-101-51-18-11-10-16-49(47)51)113-74(129)56(31-46-22-24-48(119)25-23-46)111-77(132)59(112-73(128)55(30-42(2)3)110-72(127)54(21-15-29-100-86(95)96)107-63(121)35-102-62(120)34-103-70(125)50(87)17-12-26-97-83(89)90)39-139-140-40-60(114-81(136)67(44(6)7)117-79(61)134)78(133)116-66(43(4)5)80(135)105-37-64(122)106-52(69(88)124)19-13-27-98-84(91)92/h10-11,16,18,22-25,33,42-45,50,52-61,66-68,101,119H,9,12-15,17,19-21,26-32,34-41,87H2,1-8H3,(H2,88,124)(H,102,120)(H,103,125)(H,104,126)(H,105,135)(H,106,122)(H,107,121)(H,108,123)(H,109,131)(H,110,127)(H,111,132)(H,112,128)(H,113,129)(H,114,136)(H,115,137)(H,116,133)(H,117,134)(H,118,130)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t45-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-,68-/m0/s1

InChIKey

DUDXZJRHGONAAZ-ZFOLPASKSA-N

Compound name

(1R,4S,7R,12R,15S,18R,21S,24S,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-[(2S)-butan-2-yl]-30-(3-carbamimidamidopropyl)-4-[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-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 16130829