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LIH383, Antagonist of ACKR3SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)OInChIKey: SGGIVBFIASEYOE-LBBUGJAGSA-NInChI: InChI=1S/C45H71N15O9S/c1-70-23-19-33(59-42(67)35(25-29-14-6-3-7-15-29)56-37(62)27-54-36(61)26-55-38(63)30(47)24-28-12-4-2-5-13-28)41(66)58-31(17-10-21-52-44(48)49)39(64)57-32(18-11-22-53-45(50)51)40(65)60-34(43(68)69)16-8-9-20-46/h2-7,12-15,30-35H,8-11,16-27,46-47H2,1H3,(H,54,61)(H,55,63)(H,56,62)(H,57,64)(H,58,66)(H,59,67)(H,60,65)(H,68,69)(H4,48,49,52)(H4,50,51,53)/t30-,31-,32-,33-,34-,35-/m0/s1
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TC14012, Agonist of ACKR3Cas#: 368874-34-4 Compound CID: 16130651Formula: C90H140N34O19S2 Molecular Weight: 2066.4IUPAC Name: (3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamideSMILES: C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)OInChIKey: SGDDHDBBOJNZKY-LNDHEDFZSA-NInChI: InChI=1S/C90H140N34O19S2/c91-34-4-3-16-58-74(131)118-63(22-11-41-111-90(104)143)83(140)124-42-12-23-69(124)82(139)121-65(45-50-27-32-55(126)33-28-50)78(135)117-60(19-8-38-108-87(100)101)73(130)115-62(21-10-40-110-89(103)142)76(133)122-67(80(137)112-57(70(93)127)17-6-36-106-85(96)97)47-144-145-48-68(81(138)120-64(44-49-25-30-54(125)31-26-49)77(134)116-61(72(129)114-58)20-9-39-109-88(102)141)123-79(136)66(46-51-24-29-52-13-1-2-14-53(52)43-51)119-75(132)59(18-7-37-107-86(98)99)113-71(128)56(92)15-5-35-105-84(94)95/h1-2,13-14,24-33,43,56-69,125-126H,3-12,15-23,34-42,44-48,91-92H2,(H2,93,127)(H,112,137)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,132)(H,120,138)(H,121,139)(H,122,133)(H,123,136)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H3,102,109,141)(H3,103,110,142)(H3,104,111,143)/t56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-/m0/s1
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AUNP-12, Inhibitor of programmed cell death 1 (CD279)SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(=O)N)CO)CCC(=O)O)CO)Cc1ccccc1)CCCCNN[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)N[C@H](C=O)CO)CC(=O)N)[C@@H](O)C)CO)CCC(=O)O)CO)Cc1ccccc1)Cc1ccccc1)CCCNC(=N)N)CCC(=O)N)CC(C)C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NN)CCCCN)CCC(=O)N)CInChIKey: YQYGGOPUTPQHAY-KIQLFZLRSA-NInChI: InChI=1S/C142H226N40O48/c1-12-71(6)110(176-124(213)83(36-22-25-51-143)158-125(214)89(180-152)45-50-108(201)202)137(226)163-85(41-46-102(146)193)118(207)156-73(8)116(205)165-90(38-23-26-52-144)141(230)182-55-29-40-101(182)135(224)155-72(7)114(203)115(204)91(56-69(2)3)166-120(209)86(42-47-103(147)194)164-138(227)113(76(11)192)179-136(225)109(70(4)5)175-123(212)84(39-28-53-153-142(150)151)160-127(216)92(57-77-30-16-13-17-31-77)168-119(208)82(159-128(217)93(58-78-32-18-14-19-33-78)169-133(222)98(66-187)171-121(210)87(43-48-106(197)198)162-132(221)99(67-188)174-140(229)112(75(10)191)177-129(218)95(61-105(149)196)167-117(206)81(145)64-185)37-24-27-54-154-181-96(59-79-34-20-15-21-35-79)130(219)173-97(65-186)131(220)161-88(44-49-107(199)200)122(211)172-100(68-189)134(223)178-111(74(9)190)139(228)170-94(60-104(148)195)126(215)157-80(62-183)63-184/h13-21,30-35,62,69-76,80-101,109-113,154,180-181,184-192H,12,22-29,36-61,63-68,143-145,152H2,1-11H3,(H2,146,193)(H2,147,194)(H2,148,195)(H2,149,196)(H,155,224)(H,156,207)(H,157,215)(H,158,214)(H,159,217)(H,160,216)(H,161,220)(H,162,221)(H,163,226)(H,164,227)(H,165,205)(H,166,209)(H,167,206)(H,168,208)(H,169,222)(H,170,228)(H,171,210)(H,172,211)(H,173,219)(H,174,229)(H,175,212)(H,176,213)(H,177,218)(H,178,223)(H,179,225)(H,197,198)(H,199,200)(H,201,202)(H4,150,151,153)/t71-,72-,73-,74+,75+,76+,80-,81+,82?,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,109+,110+,111+,112+,113+/m1/s1Synonyms: Aur-012;Aurigene NP-12;Aurigene-012;compound #8 [WO2011161699A3]