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Elabela/Toddler-11

PubChem CID
127043376
Structure
Elabela/Toddler-11_small.png
Molecular Formula
Synonyms
  • Elabela/Toddler-11
  • 1784687-32-6
  • ELA-11
  • GTPL8526
  • CHEMBL3809035
Molecular Weight
1283.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-06-06
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Elabela/Toddler-11.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Cys-Met-Pro-Leu-His-Ser-Arg-Val-Pro-Phe-Pro-OH
Sequence
CMPLHSRVPFP
PLN
H-CMPLHSRVPFP-OH
HELM
PEPTIDE1{C.M.P.L.H.S.R.V.P.F.P}$$$$
IUPAC
L-cysteinyl-L-methionyl-L-prolyl-L-leucyl-L-histidyl-L-seryl-L-arginyl-L-valyl-L-prolyl-L-phenylalanyl-L-proline

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-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)

3.1.2 InChI

InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

XXKPNJFJXZBRMX-HDKAIKTRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)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)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)NC(=O)[C@H](CS)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C58H90N16O13S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1283.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
34
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1282.63146934 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1282.63146934 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
468 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
89
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2470
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
11
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 2021.05.07)

6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Gene Co-Occurrences in Literature

7.3 Chemical-Disease Co-Occurrences in Literature

8 Interactions and Pathways

8.1 Chemical-Target Interactions

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 IUPHAR / BPS Guide to PHARMACOLOGY Target Classification

11 Information Sources

  1. IUPHAR/BPS Guide to PHARMACOLOGY
    LICENSE
    The 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#license
    Guide to Pharmacology Target Classification
    https://www.guidetopharmacology.org/targets.jsp
  2. PubChem
CONTENTS