apelin-36   Click here for help

GtoPdb Ligand ID: 3555

Compound class: Endogenous peptide in human, mouse or rat
Comment: Rat and mouse sequences are identical
Species: Mouse, Rat

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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)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)CCSC)CCCCN)Cc1nc[nH]c1)CO)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(C)C)NC(=O)C(CC(C)C)N)CCCCN)CCCN=C(N)N)CO)CCCN=C(N)N)C)CCC(=O)N)CCCN=C(N)N)CCCN=C(N)N
Isomeric SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI InChI=1S/C185H304N68O43S/c1-98(2)82-109(189)148(266)246-144(100(5)6)172(290)238-122(46-21-24-67-188)174(292)251-78-35-58-135(251)169(287)235-119(53-31-74-215-184(204)205)159(277)248-146(103(9)257)173(291)245-131(96-255)164(282)231-118(52-30-73-214-183(202)203)158(276)247-145(102(8)256)171(289)222-94-143(264)249-76-33-55-132(249)166(284)220-92-140(261)224-101(7)147(265)239-127(86-106-88-217-110-43-18-17-42-108(106)110)162(280)232-120(60-62-137(190)258)150(268)219-90-139(260)218-91-141(262)225-112(47-25-68-209-178(192)193)151(269)228-114(48-26-69-210-179(194)195)152(270)227-113(45-20-23-66-187)155(273)241-126(84-104-38-13-11-14-39-104)161(279)230-116(50-28-71-212-181(198)199)153(271)229-115(49-27-70-211-180(196)197)154(272)233-121(61-63-138(191)259)157(275)236-123(54-32-75-216-185(206)207)175(293)252-79-36-57-134(252)168(286)234-117(51-29-72-213-182(200)201)156(274)240-125(83-99(3)4)160(278)244-130(95-254)165(283)242-128(87-107-89-208-97-223-107)163(281)226-111(44-19-22-65-186)149(267)221-93-142(263)250-77-34-56-133(250)167(285)237-124(64-81-297-10)176(294)253-80-37-59-136(253)170(288)243-129(177(295)296)85-105-40-15-12-16-41-105/h11-18,38-43,88-89,97-103,109,111-136,144-146,217,254-257H,19-37,44-87,90-96,186-189H2,1-10H3,(H2,190,258)(H2,191,259)(H,208,223)(H,218,260)(H,219,268)(H,220,284)(H,221,267)(H,222,289)(H,224,261)(H,225,262)(H,226,281)(H,227,270)(H,228,269)(H,229,271)(H,230,279)(H,231,282)(H,232,280)(H,233,272)(H,234,286)(H,235,287)(H,236,275)(H,237,285)(H,238,290)(H,239,265)(H,240,274)(H,241,273)(H,242,283)(H,243,288)(H,244,278)(H,245,291)(H,246,266)(H,247,276)(H,248,277)(H,295,296)(H4,192,193,209)(H4,194,195,210)(H4,196,197,211)(H4,198,199,212)(H4,200,201,213)(H4,202,203,214)(H4,204,205,215)(H4,206,207,216)/t101-,102+,103+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,144-,145-,146-/m0/s1
InChI Key NRXGOOSANFUBIE-ZINMNJNTSA-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/)
Peptide Sequence Click here for help
LVKPRTSRTGPGAWQGGRRKFRRQRPRLSHKGPMPF
Leu-Val-Lys-Pro-Arg-Thr-Ser-Arg-Thr-Gly-Pro-Gly-Ala-Trp-Gln-Gly-Gly-Arg-Arg-Lys-Phe-Arg-Arg-Gln-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel