[125I]orexin A (human, mouse, rat)   Click here for help

GtoPdb Ligand ID: 3798

Synonyms: [125I]-orexin A
 Ligand is labelled  Ligand is radioactive
Compound class: Peptide
Comment: A radiolabelled version of orexin-A. Its useful working concentration is in the subnanomolar - low nanomolar range [1-3]. The iodine label of the commercial product is mostly in the tyrosine ring (not shown in the ligand image).
2D Structure
Click here for help

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.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

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/)

✖
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)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C(O)C)CC(C)C)C(CC)C)C)C)Cc1nc[nH]c1)CC(=O)N)C)Cc1nc[nH]c1)CC(C)C)CC(C)C)CCC(=O)O)Cc1ccc(cc1)O)CC(C)C)CCCN=C(N)N)CS)CO)CS)C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)CC(C)C)CC(=O)O)CS)CS)CCCN=C(N)N)CCC(=O)N
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChI InChI=1S/C152H247N47O44S4/c1-20-76(14)118(146(239)188-96(51-74(10)11)138(231)197-119(80(18)201)147(240)180-92(121(156)214)47-70(2)3)195-115(209)62-166-123(216)78(16)171-124(217)79(17)172-131(224)99(55-84-59-162-69-169-84)186-136(229)100(56-111(155)205)174-114(208)61-165-122(215)77(15)170-113(207)60-167-125(218)98(54-83-58-161-68-168-83)185-134(227)95(50-73(8)9)183-132(225)93(48-71(4)5)182-129(222)90(38-41-116(210)211)179-135(228)97(53-82-32-34-85(203)35-33-82)184-133(226)94(49-72(6)7)181-127(220)88(29-24-44-164-152(159)160)177-140(233)104(64-244)192-139(232)103(63-200)190-142(235)107(67-247)194-148(241)120(81(19)202)196-130(223)86(27-21-22-42-153)175-128(221)89(36-39-110(154)204)178-126(219)87(28-23-43-163-151(157)158)176-141(234)105(65-245)193-143(236)106(66-246)191-137(230)101(57-117(212)213)187-144(237)108-30-26-46-199(108)150(243)102(52-75(12)13)189-145(238)109-31-25-45-198(109)149(242)91-37-40-112(206)173-91/h32-35,58-59,68-81,86-109,118-120,200-203,244-247H,20-31,36-57,60-67,153H2,1-19H3,(H2,154,204)(H2,155,205)(H2,156,214)(H,161,168)(H,162,169)(H,165,215)(H,166,216)(H,167,218)(H,170,207)(H,171,217)(H,172,224)(H,173,206)(H,174,208)(H,175,221)(H,176,234)(H,177,233)(H,178,219)(H,179,228)(H,180,240)(H,181,220)(H,182,222)(H,183,225)(H,184,226)(H,185,227)(H,186,229)(H,187,237)(H,188,239)(H,189,238)(H,190,235)(H,191,230)(H,192,232)(H,193,236)(H,194,241)(H,195,209)(H,196,223)(H,197,231)(H,210,211)(H,212,213)(H4,157,158,163)(H4,159,160,164)/t76-,77-,78-,79-,80+,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-/m0/s1
InChI Key IXODJSWYPSZUCI-IIIOAANCSA-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/)

For advanced searching click here to open chemical structure editor

Other Similar Sequences Click here for help
orexin-A  {Sp: Human, Mouse, Rat}
Targets
OX1 receptor; OX2 receptor