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[des-octanoyl]ghrelin   Click here for help

GtoPdb Ligand ID: 3599

Synonyms: des-octanoyl ghrelin
Compound class: Endogenous peptide in human, mouse or rat
Species: Mouse, Rat
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)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCN=C(N)N)CCC(=O)N)CC(C)C)CCCCN)C)CCCCN)CCCCN)CO)CCC(=O)O)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)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CO)CO)Cc1ccccc1)CC(C)C)CO)CCC(=O)O)Cc1nc[nH]c1)CCC(=O)N)CCCCN)C)CCC(=O)N)CCC(=O)N)CCCN=C(N)N
Isomeric SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI InChI=1S/C139H231N45O41/c1-73(2)62-92(123(210)172-90(42-48-107(149)192)134(221)181-58-22-37-102(181)132(219)173-91(137(224)225)34-21-57-156-139(152)153)174-117(204)80(29-11-16-52-141)161-112(199)76(6)159-130(217)100-35-24-60-183(100)136(223)103-38-25-61-184(103)133(220)89(32-14-19-55-144)171-116(203)82(31-13-18-54-143)166-128(215)97(69-186)178-122(209)87(43-49-109(194)195)168-114(201)81(30-12-17-53-142)164-115(202)83(33-20-56-155-138(150)151)165-119(206)85(40-46-105(147)190)167-118(205)84(39-45-104(146)189)162-111(198)75(5)158-113(200)79(28-10-15-51-140)163-120(207)86(41-47-106(148)191)169-126(213)95(65-78-67-154-72-157-78)177-121(208)88(44-50-110(196)197)170-131(218)101-36-23-59-182(101)135(222)99(71-188)180-124(211)93(63-74(3)4)175-125(212)94(64-77-26-8-7-9-27-77)176-129(216)98(70-187)179-127(214)96(68-185)160-108(193)66-145/h7-9,26-27,67,72-76,79-103,185-188H,10-25,28-66,68-71,140-145H2,1-6H3,(H2,146,189)(H2,147,190)(H2,148,191)(H2,149,192)(H,154,157)(H,158,200)(H,159,217)(H,160,193)(H,161,199)(H,162,198)(H,163,207)(H,164,202)(H,165,206)(H,166,215)(H,167,205)(H,168,201)(H,169,213)(H,170,218)(H,171,203)(H,172,210)(H,173,219)(H,174,204)(H,175,212)(H,176,216)(H,177,208)(H,178,209)(H,179,214)(H,180,211)(H,194,195)(H,196,197)(H,224,225)(H4,150,151,155)(H4,152,153,156)/t75-,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1
InChI Key CMCPTGQGZXKKEH-MGXJLMSJSA-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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