BAY 55-9837   Click here for help

GtoPdb Ligand ID: 2269

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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)CCCCN)CC(=O)N)CCCCN)C(CC)C)CO)CCC(=O)N)CC(C)C)Cc1ccc(cc1)O)CCCCN)CCCCN)C)C)C(C)C)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1nc[nH]c1)N)CO)CC(=O)O)C)Cc1ccccc1)CC(=O)O)CC(=O)N)Cc1ccc(cc1)O)CCCN=C(N)N)CC(C)C)CCCN=C(N)N
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI InChI=1S/C167H269N51O47/c1-16-86(10)131(161(261)200-105(39-24-29-63-172)143(243)206-116(74-125(176)228)152(252)196-103(37-22-27-61-170)139(239)195-107(41-31-65-186-166(180)181)145(245)211-120(164(264)265)72-95-47-53-99(225)54-48-95)216-158(258)122(80-220)213-146(246)109(55-57-123(174)226)199-150(250)112(68-83(4)5)203-151(251)113(70-93-43-49-97(223)50-44-93)204-142(242)104(38-23-28-62-171)194-138(238)101(35-20-25-59-168)192-135(235)88(12)189-134(234)87(11)191-159(259)129(84(6)7)215-147(247)110(56-58-124(175)227)198-140(240)102(36-21-26-60-169)193-141(241)106(40-30-64-185-165(178)179)197-149(249)111(67-82(2)3)202-144(244)108(42-32-66-187-167(182)183)201-162(262)132(90(14)221)217-155(255)114(71-94-45-51-98(224)52-46-94)205-153(253)117(75-126(177)229)207-154(254)119(77-128(232)233)210-163(263)133(91(15)222)218-156(256)115(69-92-33-18-17-19-34-92)209-160(260)130(85(8)9)214-136(236)89(13)190-148(248)118(76-127(230)231)208-157(257)121(79-219)212-137(237)100(173)73-96-78-184-81-188-96/h17-19,33-34,43-54,78,81-91,100-122,129-133,219-225H,16,20-32,35-42,55-77,79-80,168-173H2,1-15H3,(H2,174,226)(H2,175,227)(H2,176,228)(H2,177,229)(H,184,188)(H,189,234)(H,190,248)(H,191,259)(H,192,235)(H,193,241)(H,194,238)(H,195,239)(H,196,252)(H,197,249)(H,198,240)(H,199,250)(H,200,261)(H,201,262)(H,202,244)(H,203,251)(H,204,242)(H,205,253)(H,206,243)(H,207,254)(H,208,257)(H,209,260)(H,210,263)(H,211,245)(H,212,237)(H,213,246)(H,214,236)(H,215,247)(H,216,258)(H,217,255)(H,218,256)(H,230,231)(H,232,233)(H,264,265)(H4,178,179,185)(H4,180,181,186)(H4,182,183,187)/t86-,87-,88-,89-,90+,91+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,129-,130-,131-,132-,133-/m0/s1
InChI Key XALJYDFLMDKOLY-ZBLLYJRDSA-N

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Other Similar Sequences Click here for help
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[125I]BAY 55-9837
Targets
VPAC2 receptor
aviptadil
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