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Ac-Tyr(PO3H2)-Leu-Lys-Thr-Lys-Phe-NH2

PubChem CID
73345548
Structure
Ac-Tyr(PO3H2)-Leu-Lys-Thr-Lys-Phe-NH2_small.png
Molecular Formula
Synonyms
CHEMBL2371211
Molecular Weight
920.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-04-03
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ac-Tyr(PO3H2)-Leu-Lys-Thr-Lys-Phe-NH2.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ac-Tyr(PO3H2)-Leu-Lys-Thr-Lys-Phe-NH2
Sequence
XLKTKF
HELM
PEPTIDE1{[ac].[*C(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)N* |$_R2;;;;;;;;;;;;;;;;;_R1$|].L.K.T.K.F.[am]}$$$$
IUPAC
N-acetyl-O4-phosphono-L-tyrosyl-L-leucyl-L-lysyl-L-threonyl-L-lysyl-L-phenylalaninamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C42H66N9O12P/c1-25(2)22-34(50-41(58)35(46-27(4)53)24-29-16-18-30(19-17-29)63-64(60,61)62)40(57)47-32(15-9-11-21-44)39(56)51-36(26(3)52)42(59)48-31(14-8-10-20-43)38(55)49-33(37(45)54)23-28-12-6-5-7-13-28/h5-7,12-13,16-19,25-26,31-36,52H,8-11,14-15,20-24,43-44H2,1-4H3,(H2,45,54)(H,46,53)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H2,60,61,62)/t26-,31+,32+,33+,34+,35+,36+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

CYNUMKMAGUXQME-MMJJMRCTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)OP(=O)(O)O)NC(=O)C)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C42H66N9O12P
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
920.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
29
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
919.45685557 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
919.45685557 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
357Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
64
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1550
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
7
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 Literature

6.1 Consolidated References

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS