Schembl30744278

Structural Information

Molecular Formula

C₁₇₀H₂₈₆N₅₂O₄₅S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)C

InChI

InChI=1S/C170H286N52O45S/c1-31-87(22)134(165(264)205-100(42-36-37-57-171)148(247)201-105(47-53-123(174)227)150(249)207-110(61-79(6)7)156(255)203-103(45-51-121(172)225)146(245)192-90(25)139(238)198-102(44-39-59-186-170(182)183)153(252)221-136(89(24)33-3)167(266)215-109(60-78(4)5)154(253)195-92(27)141(240)218-132(85(18)19)138(179)237)217-130(234)75-190-143(242)116(67-96-71-187-99-41-35-34-40-98(96)99)216-164(263)133(86(20)21)219-168(267)137(94(29)223)222-163(262)115(66-84(16)17)208-151(250)107(49-55-125(176)229)204-157(256)112(63-81(10)11)210-158(257)113(64-82(12)13)211-160(259)117(68-97-72-184-77-191-97)213-152(251)106(48-54-124(175)228)202-149(248)104(46-52-122(173)226)199-140(239)91(26)193-147(246)108(50-56-131(235)236)206-166(265)135(88(23)32-2)220-142(241)93(28)194-145(244)101(43-38-58-185-169(180)181)200-155(254)111(62-80(8)9)209-159(258)114(65-83(14)15)212-162(261)119(70-127(178)231)214-161(260)118(69-126(177)230)197-129(233)74-188-128(232)73-189-144(243)120(76-268)196-95(30)224/h34-35,40-41,71-72,77-94,100-120,132-137,187,223,268H,31-33,36-39,42-70,73-76,171H2,1-30H3,(H2,172,225)(H2,173,226)(H2,174,227)(H2,175,228)(H2,176,229)(H2,177,230)(H2,178,231)(H2,179,237)(H,184,191)(H,188,232)(H,189,243)(H,190,242)(H,192,245)(H,193,246)(H,194,244)(H,195,253)(H,196,224)(H,197,233)(H,198,238)(H,199,239)(H,200,254)(H,201,247)(H,202,248)(H,203,255)(H,204,256)(H,205,264)(H,206,265)(H,207,249)(H,208,250)(H,209,258)(H,210,257)(H,211,259)(H,212,261)(H,213,251)(H,214,260)(H,215,266)(H,216,263)(H,217,234)(H,218,240)(H,219,267)(H,220,241)(H,221,252)(H,222,262)(H,235,236)(H4,180,181,185)(H4,182,183,186)/t87-,88-,89-,90-,91-,92-,93-,94+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,132-,133-,134-,135-,136-,137-/m0/s1

InChIKey

YDHUCXJSKRBJHJ-WHIVWVSJSA-N

Compound name

(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131791