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Showing NP-Card for Molybdenum cofactor (sulfide) (NP0334809)

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Record Information
Version2.0
Created at2024-09-10 20:03:28 UTC
Updated at2024-09-10 20:03:29 UTC
NP-MRD IDNP0334809
Secondary Accession NumbersNone
Natural Product Identification
Common NameMolybdenum cofactor (sulfide)
Description Based on a literature review very few articles have been published on Molybdenum cofactor (sulfide).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334809 (Molybdenum cofactor (sulfide))


  Mrv2104 05252322352D          

 27 30  0  0  0  0            999 V2000
   15.3907  -10.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5657  -10.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   -9.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9157   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -8.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -8.5202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -9.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -8.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   -8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0733   -7.7356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7407   -7.2507    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -6.5362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   -6.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4082   -7.7356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5657   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3907   -9.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8032   -9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6282   -9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407   -9.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -10.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6282  -11.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -12.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8032  -11.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
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3D MOL for NP0334809 (Molybdenum cofactor (sulfide))

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3D SDF for NP0334809 (Molybdenum cofactor (sulfide))

  Mrv2104 05252322352D          

 27 30  0  0  0  0            999 V2000
   15.3907  -10.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5657  -10.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   -9.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9157   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -8.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -8.5202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -9.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -8.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   -8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0733   -7.7356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7407   -7.2507    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -6.5362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   -6.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4082   -7.7356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5657   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3907   -9.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8032   -9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6282   -9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407   -9.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -10.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6282  -11.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -12.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8032  -11.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC2=C(NC3C(N2)OC(COP(O)(O)=O)C2=C3S[Mo](=O)(=S)S2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2

> <INCHI_KEY>
QNGJROMMAHOOFQ-UHFFFAOYNA-L

> <FORMULA>
C10H12MoN5O7PS3

> <MOLECULAR_WEIGHT>
537.34

> <EXACT_MASS>
538.869053

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
41.030498636843205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl}methoxy)phosphonic acid

> <JCHEM_LOGP>
-1.0178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2190623479979585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2107664951022323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6098758480344133

> <JCHEM_POLAR_SURFACE_AREA>
184.60000000000002

> <JCHEM_REFRACTIVITY>
108.04499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl}methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334809 (Molybdenum cofactor (sulfide))
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PDB for NP0334809 (Molybdenum cofactor (sulfide))
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      28.729 -19.906   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      27.189 -19.906   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      26.419 -18.572   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.879 -18.572   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.109 -17.238   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.569 -17.238   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.799 -15.904   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      20.259 -15.904   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      20.259 -14.364   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.259 -17.444   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.719 -15.904   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.879 -15.904   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      24.403 -14.440   0.000  0.00  0.00           S+0
HETATM   14 Mo   UNK     0      25.649 -13.535   0.000  0.00  0.00          Mo+0
HETATM   15  S   UNK     0      26.419 -12.201   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      24.879 -12.201   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      26.895 -14.440   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      26.419 -15.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.189 -17.238   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      28.729 -17.238   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      29.499 -18.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.039 -18.572   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.809 -17.238   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      31.809 -19.906   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      31.039 -21.239   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      31.809 -22.573   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      29.499 -21.239   0.000  0.00  0.00           N+0
CONECT    1    2   21   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   12   17   19                                                  
CONECT   19    3   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    1   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27    1   25                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

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3D PDB for NP0334809 (Molybdenum cofactor (sulfide))
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SMILES for NP0334809 (Molybdenum cofactor (sulfide))
NC1=NC2=C(NC3C(N2)OC(COP(O)(O)=O)C2=C3S[Mo](=O)(=S)S2)C(=O)N1
Download
INCHI for NP0334809 (Molybdenum cofactor (sulfide))
InChI=1/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2
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Synonyms
ValueSource
Molybdenum cofactor (sulphide)Generator
Chemical FormulaC10H12MoN5O7PS3
Average Mass537.3400 Da
Monoisotopic Mass538.86905 Da
IUPAC Name({5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl}methoxy)phosphonic acid
Traditional Name{5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl}methoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(NC3C(N2)OC(COP(O)(O)=O)C2=C3S[Mo](=O)(=S)S2)C(=O)N1
InChI Identifier
InChI=1/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2
InChI KeyQNGJROMMAHOOFQ-UHFFFAOYNA-L
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-1ChemAxon
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area184.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity108.04 m³·mol⁻¹ChemAxon
Polarizability41.03 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
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 References