Elabela/Toddler-21
PubChem CID
155817503
Structure
Molecular Formula
Synonyms
- Elabela/Toddler-21
- ELA-21
- GTPL8525
Molecular Weight
2589.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2021-03-19
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
H-Leu-Arg-Lys-His-Asn-Cys-Leu-Gln-Arg-Arg-Cys-Met-Pro-Leu-His-Ser-Arg-Val-Pro-Phe-Pro-OH
Sequence
LRKHNCLQRRCMPLHSRVPFP
PLN
H-LRKHNCLQRRCMPLHSRVPFP-OH
HELM
PEPTIDE1{L.R.K.H.N.C.L.Q.R.R.C.M.P.L.H.S.R.V.P.F.P}$$$$
IUPAC
L-leucyl-L-arginyl-L-lysyl-L-histidyl-L-asparagyl-L-cysteinyl-L-leucyl-L-glutaminyl-L-arginyl-L-arginyl-L-cysteinyl-L-methionyl-L-prolyl-L-leucyl-L-histidyl-L-seryl-L-arginyl-L-valyl-L-prolyl-L-phenylalanyl-L-proline
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C112H186N40O25S3/c1-58(2)44-65(114)88(156)133-67(25-15-36-127-109(117)118)89(157)134-66(24-13-14-35-113)91(159)141-75(48-63-51-125-56-131-63)97(165)143-77(50-86(116)155)99(167)148-81(55-179)102(170)140-73(45-59(3)4)95(163)138-71(32-33-85(115)154)93(161)136-68(26-16-37-128-110(119)120)90(158)135-69(27-17-38-129-111(121)122)92(160)147-80(54-178)101(169)139-72(34-43-180-9)105(173)150-40-19-29-82(150)103(171)144-74(46-60(5)6)96(164)142-76(49-64-52-126-57-132-64)98(166)146-79(53-153)100(168)137-70(28-18-39-130-112(123)124)94(162)149-87(61(7)8)107(175)151-41-20-30-83(151)104(172)145-78(47-62-22-11-10-12-23-62)106(174)152-42-21-31-84(152)108(176)177/h10-12,22-23,51-52,56-61,65-84,87,153,178-179H,13-21,24-50,53-55,113-114H2,1-9H3,(H2,115,154)(H2,116,155)(H,125,131)(H,126,132)(H,133,156)(H,134,157)(H,135,158)(H,136,161)(H,137,168)(H,138,163)(H,139,169)(H,140,170)(H,141,159)(H,142,164)(H,143,165)(H,144,171)(H,145,172)(H,146,166)(H,147,160)(H,148,167)(H,149,162)(H,176,177)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)(H4,123,124,130)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
TXSAAXFWNUKYQL-FMGZCOAKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N6CCC[C@H]6C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C112H186N40O25S3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
2589.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-9.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
35
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
82
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
2588.3708499 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2587.3674951 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
1090 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
180
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
5690
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
21
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Taxonomy Count
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licenseGuide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- PubChem
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