Np mrd loader

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

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-12 01:41:31 UTC
Updated at2024-09-12 01:41:31 UTC
NP-MRD IDNP0340135
Secondary Accession NumbersNone
Natural Product Identification
Common NameCys-Cys-Asp-Pro
Description Based on a literature review very few articles have been published on Cys-Cys-Asp-Pro.
Structure
Thumb
MOLSDFPDBSMILESInChI

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


  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
Download

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

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

  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

$$$$

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

Download
3D PDB for NP0340135 (Cys-Cys-Asp-Pro)
Download
SMILES for NP0340135 (Cys-Cys-Asp-Pro)
NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O
Download
INCHI for NP0340135 (Cys-Cys-Asp-Pro)
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)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H24N4O7S2
Average Mass436.5000 Da
Monoisotopic Mass436.10864 Da
IUPAC Name1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
Traditional Name1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot 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 KeyDKZZUBANFHKYBC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.4ChemAxon
pKa (Strongest Acidic)2.82ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.11 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity102.61 m³·mol⁻¹ChemAxon
Polarizability42.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available