GE-137

More details:

• Systematic name

  N-{[(1R,4S,13S,19S,22S,25S,28S,31R,34S,37R,42R,45S)-42-[(N-Acetyl-L-alanylglycyl-L-seryl)amino]-25-benzyl-22-(3-carbamimidamidopropyl)-28-(2-carboxyethyl)-45-(4-hydroxybenzyl)-4-(hydroxymethyl)-34-(1H -indol-3-ylmethyl)-2,5,8,14,20,23,26,29,32,35,43,46-dodecaoxo-39,40,49,50-tetrathia-3,6,9,15,21,24,27,30,33,36,44,47-dodecaazatetracyclo[29.16.4.0~9,13~.0~15,19~]henpentacont-37-yl]carbonyl}-L-tyrosyl -L-alpha-glutamyl-L-threonyl-L-alpha-glutamylglycyl-L-threonylglycylglycylglycyl-N~6~-{6-[(2Z)-3,3-dimethyl-2-{(2E,4E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-sulfonato-3H-indolium-2-yl]-2,4-pentadien-1-y lidene}-5-sulfo-2,3-dihydro-1H-indol-1-yl]hexanoyl}-L-lysinamide

• SMILES

  C[C@H]([C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCN\1c2ccc(cc2C(/C1=C/C=C/C=C/C3=[N+](c4ccc(cc4C3(C)CCCCS(=O)(=O)O)S(=O)(=O)[O-])CCCCS(=O)(=O)O)(C)C)S(=O)(=O)O)C(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](C(=O)N6)Cc8c[nH]c9c8cccc9)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC7=O)CO)CCCNC(=N)N)Cc1ccccc1)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)C)O

• Std. InChi

  InChI=1S/C156H212N34O52S8/c1-85(169-88(4)195)135(212)165-76-126(202)171-111(80-192)145(222)184-114-83-245-244-82-113(183-144(221)109(69-92-72-162-100-31-17-16-30-97(92)100)179-148(225)112-81-243-246-84-115(182-143(220)108(178-147(114)224)68-91-41-45-94(197)46-42-91)149(226)180-110(79-191)137(214)168-78-128(204)189-62-27-35-119(189)153(230)190-63-26-34-118(190)150(227)174-102(33-25-59-161-154(158)159)138(215)176-106(66-89-28-11-8-12-29-89)141(218)172-104(139(216)181-112)50-55-130(207)208)146(223)177-107(67-90-39-43-93(196)44-40-90)142(219)173-105(51-56-131(209)210)140(217)186-133(87(3)194)152(229)175-103(49-54-129(205)206)136(213)166-77-127(203)185-132(86(2)193)151(228)167-74-124(200)163-73-123(199)164-75-125(201)170-101(134(157)211)32-18-20-58-160-122(198)38-15-10-21-60-187-116-52-47-95(249(237,238)239)70-98(116)155(5,6)120(187)36-13-9-14-37-121-156(7,57-19-23-64-247(231,232)233)99-71-96(250(240,241)242)48-53-117(99)188(121)61-22-24-65-248(234,235)236/h8-9,11-14,16-17,28-31,36-37,39-48,52-53,70-72,85-87,101-115,118-119,132-133,162,191-194H,10,15,18-27,32-35,38,49-51,54-69,73-84H2,1-7H3,(H39-,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,231,232,233,234,235,236,237,238,239,240,241,242)/t85-,86+,87+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,118-,119-,132-,133-,156?/m0/s1

• Std. InChIKey

  UQYUYHHXESUXGH-ABPLELQPSA-N

• Cite this record

  CSID:34983370, http://www.chemspider.com/Chemical-Structure.34983370.html (accessed 13:03, Apr 29, 2024)