exendin-3   Click here for help

GtoPdb Ligand ID: 3730

Compound class: Peptide
Comment: From Heloderma horridum horridum (Mexican beaded lizard)
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)O)CO)C)CO)CO)CC(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1nc[nH]c1)N)CO)CC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)N)CCSC)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)CCCN=C(N)N)CC(C)C)Cc1ccccc1)CCC(=O)O)CC(C)C
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChI InChI=1S/C184H281N49O62S/c1-16-93(10)146(177(288)210-112(51-56-142(254)255)161(272)215-119(71-100-76-194-104-39-24-23-38-102(100)104)166(277)212-114(66-89(2)3)163(274)202-106(41-26-28-59-186)156(267)216-120(73-134(189)243)151(262)196-78-135(244)195-81-138(247)230-61-30-43-129(230)174(285)223-126(85-237)173(284)221-123(82-234)153(264)198-79-136(245)200-95(12)180(291)232-63-32-45-131(232)182(293)233-64-33-46-132(233)181(292)231-62-31-44-130(231)175(286)225-128(87-239)183(294)295)228-168(279)117(69-98-34-19-17-20-35-98)214-164(275)115(67-90(4)5)211-157(268)107(42-29-60-193-184(190)191)209-176(287)145(92(8)9)227-149(260)94(11)201-154(265)109(48-53-139(248)249)205-159(270)110(49-54-140(250)251)206-160(271)111(50-55-141(252)253)207-162(273)113(57-65-296-15)208-158(269)108(47-52-133(188)242)204-155(266)105(40-25-27-58-185)203-170(281)125(84-236)222-165(276)116(68-91(6)7)213-167(278)122(75-144(258)259)218-172(283)127(86-238)224-179(290)148(97(14)241)229-169(280)118(70-99-36-21-18-22-37-99)219-178(289)147(96(13)240)226-137(246)80-197-152(263)121(74-143(256)257)217-171(282)124(83-235)220-150(261)103(187)72-101-77-192-88-199-101/h17-24,34-39,76-77,88-97,103,105-132,145-148,194,234-241H,16,25-33,40-75,78-87,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H,192,199)(H,195,244)(H,196,262)(H,197,263)(H,198,264)(H,200,245)(H,201,265)(H,202,274)(H,203,281)(H,204,266)(H,205,270)(H,206,271)(H,207,273)(H,208,269)(H,209,287)(H,210,288)(H,211,268)(H,212,277)(H,213,278)(H,214,275)(H,215,272)(H,216,267)(H,217,282)(H,218,283)(H,219,289)(H,220,261)(H,221,284)(H,222,276)(H,223,285)(H,224,290)(H,225,286)(H,226,246)(H,227,260)(H,228,279)(H,229,280)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,294,295)(H4,190,191,193)/t93-,94-,95-,96+,97+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,145-,146-,147-,148-/m0/s1
InChI Key IMYQGQFNKXTSQA-IEQINRSDSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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