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H-Gly-Pro-Met-Thr-Ser-Thr(PO3H2)-Pro-Lys-al

PubChem CID
126843263
Structure
H-Gly-Pro-Met-Thr-Ser-Thr(PO3H2)-Pro-Lys-al_small.png
Molecular Formula
Molecular Weight
881.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-04-29
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-Gly-Pro-Met-Thr-Ser-Thr(PO3H2)-Pro-Lys-al.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-Gly-Pro-Met-Thr-Ser-Thr(PO3H2)-Pro-Lys-al
Sequence
GPMTSXPK
HELM
PEPTIDE1{G.P.M.T.S.[*C(=O)[C@H]([C@@H](C)OP(=O)(O)O)N* |$_R2;;;;;;;;;;;;_R1$|].P.[*N[C@@H](CCCCN)C=O |$_R1;;;;;;;;;$|]}$$$$
IUPAC
glycyl-L-prolyl-L-methionyl-L-threonyl-L-seryl-O3-phosphono-L-threonyl-L-prolyl-L-lysinal

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2R,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutan-2-yl] dihydrogen phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C34H60N9O14PS/c1-19(46)27(40-29(48)22(11-15-59-3)38-32(51)24-9-6-13-42(24)26(47)16-36)33(52)39-23(18-45)30(49)41-28(20(2)57-58(54,55)56)34(53)43-14-7-10-25(43)31(50)37-21(17-44)8-4-5-12-35/h17,19-25,27-28,45-46H,4-16,18,35-36H2,1-3H3,(H,37,50)(H,38,51)(H,39,52)(H,40,48)(H,41,49)(H2,54,55,56)/t19-,20-,21+,22+,23+,24+,25+,27+,28+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

KZBZFFISTVJOGH-PKMHKMIMSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)CN)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C34H60N9O14PS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
881.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-7.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
881.37180579 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
881.37180579 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
388Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
59
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1530
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
9
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 2016.09.28)

6 Interactions and Pathways

6.1 Protein Bound 3D Structures

7 Information Sources

CONTENTS