NP-MRD: Showing NP-Card for Strepphenazine B (NP0020580)

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Record Information

Version

2.0

Created at

2021-01-06 05:59:08 UTC

Updated at

2021-07-15 17:34:02 UTC

NP-MRD ID

NP0020580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Strepphenazine B

Provided By

NPAtlas

Description

Strepphenazine B belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Strepphenazine B is found in Streptomyces. Based on a literature review very few articles have been published on Strepphenazine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120303D          

 42 45  0  0  0  0            999 V2000
    0.2174   -1.9343   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.6955    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.3185    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.7675   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.1185   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.3527   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.6927   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -0.1068    0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6289   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.7550    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.0989    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.0571    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6461    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3954    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.5385    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9514    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    1.0839    0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    0.4726   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.5657   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    1.2879   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.0519   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.7864   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.8790   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.2653   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.3643   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.2141    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.6502   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.7705   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4174    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    1.4101   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9823   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.3070    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.0933    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.3372    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.9655    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.5441    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8514    3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.1100    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.7736    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.0109   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.2759   -3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.4488   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11  3  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 24 18  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.2174   -1.9343   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.6955    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.3185    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.7675   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.1185   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.3527   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.6927   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -0.1068    0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6289   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.7550    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.0989    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.0571    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6461    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3954    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.5385    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9514    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    1.0839    0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    0.4726   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.5657   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    1.2879   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.0519   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.7864   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.8790   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.2653   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.3643   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.2141    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.6502   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.7705   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4174    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    1.4101   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9823   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.3070    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.0933    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.3372    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.9655    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.5441    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8514    3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.1100    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.7736    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.0109   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.2759   -3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.4488   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  3  1  0
 26 12  1  0
 26 16  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv1652306242120303D          

 42 45  0  0  0  0            999 V2000
    0.2174   -1.9343   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.6955    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.3185    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.7675   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.1185   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.3527   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.6927   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -0.1068    0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6289   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.7550    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.0989    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.0571    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6461    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3954    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.5385    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9514    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    1.0839    0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    0.4726   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.5657   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    1.2879   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.0519   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.7864   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.8790   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.2653   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.3643   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.2141    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.6502   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.7705   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4174    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    1.4101   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9823   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.3070    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.0933    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.3372    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.9655    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.5441    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8514    3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.1100    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.7736    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.0109   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.2759   -3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.4488   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11  3  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 24 18  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N=C3C([H])=C([H])C([H])=C(N(C4=C([H])C([H])=C(C([H])=C4[H])C(=O)N([H])[H])C([H])([H])[H])C3=NC2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4O2/c1-24(13-10-8-12(9-11-13)20(21)26)16-6-2-4-14-18(16)22-15-5-3-7-17(25)19(15)23-14/h2-11,25H,1H3,(H2,21,26)

> <INCHI_KEY>
LZEKFVPLQIUJHQ-UHFFFAOYSA-N

> <FORMULA>
C20H16N4O2

> <MOLECULAR_WEIGHT>
344.374

> <EXACT_MASS>
344.127325771

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90955512805456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-hydroxyphenazin-1-yl)(methyl)amino]benzamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.270932591666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.05856987376201

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.474687728061646

> <JCHEM_PKA_STRONGEST_BASIC>
2.23640667343076

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
97.59880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-hydroxyphenazin-1-yl)(methyl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.2174   -1.9343   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.6955    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.3185    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.7675   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.1185   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.3527   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.6927   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -0.1068    0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6289   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.7550    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.0989    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.0571    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6461    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3954    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.5385    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9514    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    1.0839    0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    0.4726   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.5657   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    1.2879   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.0519   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.7864   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.8790   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.2653   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.3643   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.2141    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.6502   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.7705   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4174    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    1.4101   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9823   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.3070    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.0933    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.3372    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.9655    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.5441    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8514    3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.1100    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.7736    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.0109   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.2759   -3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.4488   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  3  1  0
 26 12  1  0
 26 16  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.217  -1.934  -0.382  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.637  -0.696   0.289  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.984  -0.319   0.140  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.352   0.768  -0.604  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.705   1.119  -0.753  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.679   0.353  -0.137  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.077   0.693  -0.282  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.028  -0.107   0.419  0.00  0.00           N+0
HETATM    9  O   UNK     0       6.517   1.629  -0.970  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.274  -0.755   0.621  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.960  -1.099   0.767  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.263   0.057   1.058  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.037   0.646   2.241  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.899   1.395   2.951  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.155   1.539   2.434  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.513   0.951   1.223  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.761   1.084   0.740  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.066   0.473  -0.438  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.340   0.566  -0.969  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.334   1.288  -0.330  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.702  -0.052  -2.160  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.758  -0.786  -2.844  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.493  -0.879  -2.317  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.140  -0.265  -1.134  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.906  -0.364  -0.606  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.544   0.214   0.551  0.00  0.00           C+0
HETATM   27  H   UNK     0       1.080  -2.650  -0.378  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.015  -1.771  -1.451  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.596  -2.417   0.193  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.652   1.410  -1.111  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.013   1.982  -1.342  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.578   0.307   1.196  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.112  -1.093   0.090  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.060  -1.337   1.090  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.703  -1.966   1.365  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.024   0.544   2.659  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.652   1.851   3.884  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.884   2.110   2.974  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.191   1.774   0.546  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.683   0.011  -2.592  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.052  -1.276  -3.788  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.742  -1.449  -2.839  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   32   33                                                  
CONECT    9    7                                                            
CONECT   10    6   11   34                                                  
CONECT   11   10    3   35                                                  
CONECT   12    2   13   26                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   39                                                       
CONECT   21   19   22   40                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   18                                                  
CONECT   25   24   26                                                       
CONECT   26   25   12   16                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

RDKit          3D

42 45  0  0  0  0  0  0  0  0999 V2000
    0.2174   -1.9343   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.6955    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.3185    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.7675   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.1185   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.3527   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.6927   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -0.1068    0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6289   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.7550    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.0989    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.0571    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6461    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3954    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.5385    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9514    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    1.0839    0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    0.4726   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.5657   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    1.2879   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.0519   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.7864   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.8790   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.2653   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.3643   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.2141    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.6502   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.7705   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4174    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    1.4101   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9823   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.3070    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.0933    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.3372    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.9655    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.5441    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8514    3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.1100    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.7736    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.0109   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.2759   -3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.4488   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  3  1  0
 26 12  1  0
 26 16  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₄O₂

Average Mass

344.3740 Da

Monoisotopic Mass

344.12733 Da

IUPAC Name

4-[(6-hydroxyphenazin-1-yl)(methyl)amino]benzamide

Traditional Name

4-[(6-hydroxyphenazin-1-yl)(methyl)amino]benzamide

CAS Registry Number

Not Available

SMILES

CN(C1=CC=C(C=C1)C(N)=O)C1=CC=CC2=C1N=C1C=CC=C(O)C1=N2

InChI Identifier

InChI=1S/C20H16N4O2/c1-24(13-10-8-12(9-11-13)20(21)26)16-6-2-4-14-18(16)22-15-5-3-7-17(25)19(15)23-14/h2-11,25H,1H3,(H2,21,26)

InChI Key

LZEKFVPLQIUJHQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	31509401

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
Alkyldiarylamine
Aminobenzoic acid or derivatives
Aminobenzamide
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyrazine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary amine
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.47	ALOGPS
logP	3.27	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.6 m³·mol⁻¹	ChemAxon
Polarizability	36.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026326

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682779

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Strepphenazine B (NP0020580)

MOL for NP0020580 (Strepphenazine B)

3D MOL for NP0020580 (Strepphenazine B)

3D SDF for NP0020580 (Strepphenazine B)

3D-SDF for NP0020580 (Strepphenazine B)

PDB for NP0020580 (Strepphenazine B)

3D PDB for NP0020580 (Strepphenazine B)

SMILES for NP0020580 (Strepphenazine B)

INCHI for NP0020580 (Strepphenazine B)

Structure for NP0020580 (Strepphenazine B)

3D Structure for NP0020580 (Strepphenazine B)