Svn(11-45)cys7ser

Structural Information

Molecular Formula

C₁₃₉H₂₂₃N₅₃O₅₂S₄

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CO)CO)CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCCN)CC(=O)N)CC(=O)N)CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)CNC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N)O

InChI

InChI=1S/C139H223N53O52S4/c1-61(142)107(214)173-74(41-94(145)202)121(228)178-79(45-98(149)206)135(242)191-38-16-25-89(191)130(237)163-47-99(207)159-51-103(211)190-37-15-26-90(190)131(238)177-77(44-97(148)205)119(226)168-68(23-13-35-157-138(152)153)114(221)184-87-59-247-246-58-86(185-115(222)71(29-31-93(144)201)171-112(219)66(20-8-10-32-140)167-118(225)75(42-95(146)203)174-120(227)76(43-96(147)204)175-123(230)81(53-194)181-128(87)235)127(234)176-78(46-104(212)213)110(217)161-48-100(208)164-62(2)108(215)166-69(24-14-36-158-139(154)155)116(223)189-106(64(4)199)133(240)187-88-60-248-245-57-85(186-117(224)73(40-65-18-6-5-7-19-65)165-101(209)49-162-111(218)80(52-193)179-124(231)82(54-195)180-125(232)83(55-196)182-129(88)236)126(233)170-70(28-30-92(143)200)109(216)160-50-102(210)188-105(63(3)198)132(239)183-84(56-197)122(229)169-67(22-12-34-156-137(150)151)113(220)172-72(21-9-11-33-141)134(241)192-39-17-27-91(192)136(243)244/h5-7,18-19,61-64,66-91,105-106,193-199H,8-17,20-60,140-142H2,1-4H3,(H2,143,200)(H2,144,201)(H2,145,202)(H2,146,203)(H2,147,204)(H2,148,205)(H2,149,206)(H,159,207)(H,160,216)(H,161,217)(H,162,218)(H,163,237)(H,164,208)(H,165,209)(H,166,215)(H,167,225)(H,168,226)(H,169,229)(H,170,233)(H,171,219)(H,172,220)(H,173,214)(H,174,227)(H,175,230)(H,176,234)(H,177,238)(H,178,228)(H,179,231)(H,180,232)(H,181,235)(H,182,236)(H,183,239)(H,184,221)(H,185,222)(H,186,224)(H,187,240)(H,188,210)(H,189,223)(H,212,213)(H,243,244)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t61-,62-,63+,64+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,105-,106-/m0/s1

InChIKey

JQODIHMGKDSHLM-KDUHMJNTSA-N

Compound name

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-10-(4-aminobutyl)-13,16-bis(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-7-benzyl-13,16,19-tris(hydroxymethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 16186176