NP-MRD: Showing NP-Card for Cys-Cys-Asp-Pro (NP0340135)

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Record Information

Version

2.0

Created at

2024-09-12 01:41:31 UTC

Updated at

2024-09-12 01:41:31 UTC

NP-MRD ID

NP0340135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cys-Cys-Asp-Pro

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272304132D          

 28 28  0  0  0  0            999 V2000
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    5.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    4.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    3.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    5.7777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  4  0  0  0
 17 13  2  0  0  0  0
 18  9  1  4  0  0  0
 18 12  2  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END


  Mrv2104 05272304132D          

 28 28  0  0  0  0            999 V2000
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    5.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    4.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    3.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    5.7777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  4  0  0  0
 17 13  2  0  0  0  0
 18  9  1  4  0  0  0
 18 12  2  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26)

> <INCHI_KEY>
DKZZUBANFHKYBC-UHFFFAOYNA-N

> <FORMULA>
C15H24N4O7S2

> <MOLECULAR_WEIGHT>
436.5

> <EXACT_MASS>
436.108641477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.115614871997906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-3.38201952092883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3458421985845757

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.819051628793089

> <JCHEM_PKA_STRONGEST_BASIC>
9.06291495803711

> <JCHEM_POLAR_SURFACE_AREA>
186.10999999999999

> <JCHEM_REFRACTIVITY>
102.60999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.425   6.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.195   5.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.918   6.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.244   3.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.578   8.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.910   9.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.245   9.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.244   8.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.164   3.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.577   4.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.911   8.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.244   6.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.424   3.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.484   2.492   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.245  10.785   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.910   6.165   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       3.577   9.245   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.757   4.625   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.911   3.855   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.577   6.165   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.911   6.935   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.775   7.096   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.424   2.315   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.949   2.016   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.340   1.462   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       8.912   9.245   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0       0.910  10.785   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   19                                                       
CONECT    4    8   11                                                       
CONECT    5    7   27                                                       
CONECT    6    9   28                                                       
CONECT    7    5   12   16                                                  
CONECT    8    4   14   17                                                  
CONECT    9    6   13   18                                                  
CONECT   10    2   15   19                                                  
CONECT   11    4   20   21                                                  
CONECT   12    7   18   22                                                  
CONECT   13    9   17   23                                                  
CONECT   14    8   19   24                                                  
CONECT   15   10   25   26                                                  
CONECT   16    7                                                            
CONECT   17    8   13                                                       
CONECT   18    9   12                                                       
CONECT   19    3   10   14                                                  
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄N₄O₇S₂

Average Mass

436.5000 Da

Monoisotopic Mass

436.10864 Da

IUPAC Name

1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26)

InChI Key

DKZZUBANFHKYBC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.4	ChemAxon
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.61 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Cys-Cys-Asp-Pro (NP0340135)

MOL for NP0340135 (Cys-Cys-Asp-Pro)

3D MOL for NP0340135 (Cys-Cys-Asp-Pro)

3D SDF for NP0340135 (Cys-Cys-Asp-Pro)

3D-SDF for NP0340135 (Cys-Cys-Asp-Pro)

PDB for NP0340135 (Cys-Cys-Asp-Pro)

3D PDB for NP0340135 (Cys-Cys-Asp-Pro)

SMILES for NP0340135 (Cys-Cys-Asp-Pro)

INCHI for NP0340135 (Cys-Cys-Asp-Pro)

Structure for NP0340135 (Cys-Cys-Asp-Pro)

3D Structure for NP0340135 (Cys-Cys-Asp-Pro)