hGLP-2(3-33,M10Y)   Click here for help

GtoPdb Ligand ID: 11805

Compound class: Peptide
Comment: The methionine in position 10 of human GLP-2(3-33) has been substituted with tyrosine (M10Y) to enable oxidative iodination of the peptide and generation of a [125I]-labelled radioligand that is useful for studying basic GLP-2R pharmacology [1].
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 NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)N)CO)Cc1ccccc1)CO)CC(=O)O)CCC(=O)O)Cc1ccc(cc1)O)CC(=O)N)CC(C)C)CC(=O)O)CC(=O)N)CC(C)C)C)C)CCCNC(=N)N)CC(=O)O)Cc1ccccc1)CC(=O)N)CC(C)C)CCC(=O)N
Isomeric SMILES NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI InChI=1S/C160H242N40O54/c1-20-75(11)123(152(246)178-94(47-49-112(163)207)136(230)198-127(81(17)203)156(250)177-92(41-32-33-51-161)135(229)194-126(78(14)23-4)155(249)200-128(82(18)204)157(251)192-109(159(253)254)67-122(222)223)195-147(241)98(55-74(9)10)180-141(235)102(59-87-68-170-91-40-31-30-39-89(87)91)184-143(237)104(62-114(165)209)191-153(247)124(76(12)21-2)196-148(242)101(57-85-37-28-25-29-38-85)182-145(239)107(65-120(218)219)187-133(227)93(42-34-52-169-160(167)168)175-131(225)80(16)172-130(224)79(15)173-137(231)96(53-72(5)6)179-142(236)103(61-113(164)208)185-146(240)108(66-121(220)221)188-138(232)97(54-73(7)8)190-154(248)125(77(13)22-3)197-158(252)129(83(19)205)199-149(243)105(63-115(166)210)186-139(233)100(58-86-43-45-88(206)46-44-86)181-134(228)95(48-50-117(212)213)176-144(238)106(64-119(216)217)189-151(245)111(71-202)193-140(234)99(56-84-35-26-24-27-36-84)183-150(244)110(70-201)174-116(211)69-171-132(226)90(162)60-118(214)215/h24-31,35-40,43-46,68,72-83,90,92-111,123-129,170,201-206H,20-23,32-34,41-42,47-67,69-71,161-162H2,1-19H3,(H2,163,207)(H2,164,208)(H2,165,209)(H2,166,210)(H,171,226)(H,172,224)(H,173,231)(H,174,211)(H,175,225)(H,176,238)(H,177,250)(H,178,246)(H,179,236)(H,180,235)(H,181,228)(H,182,239)(H,183,244)(H,184,237)(H,185,240)(H,186,233)(H,187,227)(H,188,232)(H,189,245)(H,190,248)(H,191,247)(H,192,251)(H,193,234)(H,194,229)(H,195,241)(H,196,242)(H,197,252)(H,198,230)(H,199,243)(H,200,249)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,253,254)(H4,167,168,169)/t75-,76-,77-,78-,79-,80-,81+,82+,83+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-,127-,128-,129-/m0/s1
InChI Key YVPAJDRBTJWURG-YXFFYCBWSA-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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hGLP-2(1-33,M10Y)