NP-MRD: Showing NP-Card for Phenazostatin C (NP0003104)

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Record Information

Version

2.0

Created at

2020-12-09 00:11:40 UTC

Updated at

2021-07-15 16:45:31 UTC

NP-MRD ID

NP0003104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenazostatin C

Provided By

NPAtlas

Description

Methyl 4-{1-[6-(methoxycarbonyl)phenazin-1-yl]ethyl}phenazine-1-carboxylate 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. Phenazostatin C is found in Streptomyces sp. and Streptomyces sp. 833. Phenazostatin C was first documented in 1999 (PMID: 10580390). Based on a literature review very few articles have been published on methyl 4-{1-[6-(methoxycarbonyl)phenazin-1-yl]ethyl}phenazine-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117453D          

 60 65  0  0  0  0            999 V2000
    7.8695    2.2372   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    1.8604   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    1.1954   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.9453   -2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.7833    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    1.0471    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    0.6609    2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    0.0014    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2695    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.9096    1.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1788   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -1.8421   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -2.3128    0.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0812   -1.7074    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.0767    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -3.1420    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -2.9735   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -1.7165   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -1.5196   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -2.5077   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4403   -0.2541   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015   -0.0134   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.6520    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.5678    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.6385    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    2.8758    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    4.0143    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    3.9205    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.6689    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.5048    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.2788    0.7105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.8152    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.0943   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.7057   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -1.0450   -2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.7799   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.1346   -1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1160    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    3.1793   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    1.4167   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    2.4277   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    1.5726    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.8732    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.3148    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -3.4146    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1242   -4.1564    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9227   -2.6249   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.8952   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.7215   -3.4980 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 12 33  1  0  0  0  0
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 38  5  1  0  0  0  0
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 36 11  1  0  0  0  0
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 30 25  1  0  0  0  0
  1 39  1  0  0  0  0
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 29 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END

     RDKit          3D

 60 65  0  0  0  0  0  0  0  0999 V2000
    7.8695    2.2372   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    1.8604   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    1.1954   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.9453   -2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.7833    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    1.0471    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    0.6609    2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    0.0014    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2695    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.9096    1.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1788   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -1.8421   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8738   -1.5196   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117453D          

 60 65  0  0  0  0            999 V2000
    7.8695    2.2372   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    1.8604   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    1.1954   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.9453   -2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.7833    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    1.0471    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    0.6609    2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    0.0014    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2695    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.9096    1.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1788   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2743   -2.3128    0.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0812   -1.7074    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.0767    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -3.1420    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -2.9735   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8738   -1.5196   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4403   -0.2541   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015   -0.0134   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.6520    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.5678    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3858    2.6689    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.5048    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.2788    0.7105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.8152    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.0943   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.7057   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -1.0450   -2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.7799   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.1346   -1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1160    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    3.1793   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    1.4167   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    2.4277   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    1.5726    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.8732    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.3148    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -3.4146    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -2.1309    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.6274    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1242   -4.1564    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4782   -0.7566   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0673    0.9679   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861   -0.0074   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    2.9286    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    4.9821    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    4.8367    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    2.6207    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.6249   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.8952   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.7215   -3.4980 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38  5  1  0  0  0  0
 38  9  1  0  0  0  0
 36 11  1  0  0  0  0
 32 15  1  0  0  0  0
 32 23  1  0  0  0  0
 30 25  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
 13 45  1  1  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2N=C3C(=NC2=C1[H])C(=C([H])C([H])=C3[C@@]([H])(C1=C2N=C3C([H])=C([H])C([H])=C(C(=O)OC([H])([H])[H])C3=NC2=C([H])C([H])=C1[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H22N4O4/c1-16(17-8-6-12-23-25(17)33-24-13-7-9-19(26(24)34-23)29(35)37-2)18-14-15-20(30(36)38-3)28-27(18)31-21-10-4-5-11-22(21)32-28/h4-16H,1-3H3/t16-/m1/s1

> <INCHI_KEY>
LYBOZFUZRYGWHU-UHFFFAOYSA-N

> <FORMULA>
C30H22N4O4

> <MOLECULAR_WEIGHT>
502.53

> <EXACT_MASS>
502.164105204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
53.938619139335415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[(1R)-1-[4-(methoxycarbonyl)phenazin-1-yl]ethyl]phenazine-1-carboxylate

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.5330327913333335

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6201046826402072

> <JCHEM_POLAR_SURFACE_AREA>
104.16

> <JCHEM_REFRACTIVITY>
138.5916

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[(1R)-1-[4-(methoxycarbonyl)phenazin-1-yl]ethyl]phenazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 65  0  0  0  0  0  0  0  0999 V2000
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   -1.9698    3.9205    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6889   -1.7057   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5611   -0.1346   -1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1319    2.4277   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    1.5726    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.8732    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.3148    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -3.4146    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -2.1309    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.6274    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.0085    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -4.1564    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -3.8136   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782   -0.7566   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0673    0.9679   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861   -0.0074   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    2.9286    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4377    4.8367    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    2.6207    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3183   -1.8952   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.7215   -3.4980 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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 21 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38  5  1  0
 38  9  1  0
 36 11  1  0
 32 15  1  0
 32 23  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
 13 45  1  1
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
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 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  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       7.870   2.237  -2.225  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.210   1.860  -1.008  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.994   1.195  -1.048  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.507   0.945  -2.176  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.275   0.783   0.145  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.800   1.047   1.389  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.143   0.661   2.536  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.943   0.001   2.406  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.405  -0.270   1.159  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.242  -0.910   1.004  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.712  -1.179  -0.183  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.521  -1.842  -0.351  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.274  -2.313   0.795  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.081  -1.707   2.114  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.716  -2.077   0.481  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.551  -3.142   0.206  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.889  -2.974  -0.089  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.452  -1.716  -0.119  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.874  -1.520  -0.429  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.581  -2.508  -0.669  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.440  -0.254  -0.459  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.801  -0.013  -0.750  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.618  -0.652   0.155  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.168   0.568   0.127  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.426   1.639   0.383  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.055   2.876   0.340  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.312   4.014   0.603  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.970   3.921   0.904  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.386   2.669   0.936  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.076   1.505   0.683  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.525   0.279   0.711  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.262  -0.815   0.454  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.030  -2.094  -1.622  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.689  -1.706  -2.756  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.876  -1.045  -2.609  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.390  -0.780  -1.339  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.561  -0.135  -1.212  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.060   0.116   0.009  0.00  0.00           C+0
HETATM   39  H   UNK     0       8.413   3.179  -2.012  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.582   1.417  -2.534  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.132   2.428  -3.032  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.757   1.573   1.484  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.566   0.873   3.534  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.403  -0.315   3.288  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.130  -3.415   0.879  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.993  -2.131   2.581  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.180  -0.627   2.070  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.747  -2.009   2.830  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.124  -4.156   0.224  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.546  -3.814  -0.305  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.478  -0.757  -0.327  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.067   0.968  -0.304  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.986  -0.007  -1.864  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.108   2.929   0.103  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.817   4.982   0.567  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.438   4.837   1.101  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.341   2.621   1.172  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.923  -2.625  -1.746  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.318  -1.895  -3.764  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.426  -0.722  -3.498  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   15   45                                             
CONECT   14   13   46   47   48                                             
CONECT   15   13   16   32                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   51   52   53                                             
CONECT   23   18   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   28   55                                                  
CONECT   28   27   29   56                                                  
CONECT   29   28   30   57                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32                                                       
CONECT   32   31   15   23                                                  
CONECT   33   12   34   58                                                  
CONECT   34   33   35   59                                                  
CONECT   35   34   36   60                                                  
CONECT   36   35   37   11                                                  
CONECT   37   36   38                                                       
CONECT   38   37    5    9                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

RDKit          3D

60 65  0  0  0  0  0  0  0  0999 V2000
    7.8695    2.2372   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    1.8604   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    1.1954   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.9453   -2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.7833    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    1.0471    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    0.6609    2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    0.0014    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2695    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.9096    1.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1788   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -1.8421   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -2.3128    0.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0812   -1.7074    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.0767    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -3.1420    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -2.9735   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -1.7165   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -1.5196   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -2.5077   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4403   -0.2541   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015   -0.0134   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.6520    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.5678    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.6385    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    2.8758    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    4.0143    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    3.9205    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.6689    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.5048    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.2788    0.7105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.8152    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.0943   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.7057   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -1.0450   -2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.7799   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.1346   -1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1160    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    3.1793   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    1.4167   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    2.4277   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    1.5726    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.8732    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.3148    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -3.4146    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -2.1309    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.6274    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.0085    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -4.1564    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -3.8136   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782   -0.7566   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0673    0.9679   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861   -0.0074   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    2.9286    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    4.9821    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    4.8367    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    2.6207    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.6249   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.8952   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.7215   -3.4980 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38  5  1  0
 38  9  1  0
 36 11  1  0
 32 15  1  0
 32 23  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
 13 45  1  1
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 4-{1-[6-(methoxycarbonyl)phenazin-1-yl]ethyl}phenazine-1-carboxylic acid	Generator

Chemical Formula

C₃₀H₂₂N₄O₄

Average Mass

502.5300 Da

Monoisotopic Mass

502.16411 Da

IUPAC Name

methyl 6-[(1R)-1-[4-(methoxycarbonyl)phenazin-1-yl]ethyl]phenazine-1-carboxylate

Traditional Name

methyl 6-[(1R)-1-[4-(methoxycarbonyl)phenazin-1-yl]ethyl]phenazine-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(C(C)C2=CC=CC3=NC4=C(C=CC=C4N=C23)C(=O)OC)C2=NC3=CC=CC=C3N=C12

InChI Identifier

InChI=1S/C30H22N4O4/c1-16(17-8-6-12-23-25(17)33-24-13-7-9-19(26(24)34-23)29(35)37-2)18-14-15-20(30(36)38-3)28-27(18)31-21-10-4-5-11-22(21)32-28/h4-16H,1-3H3

InChI Key

LYBOZFUZRYGWHU-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 sp.	NPAtlas	10580390
Streptomyces sp. 833	Bacteria	KNApSAcK

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
Benzenoid
Pyrazine
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	5.31	ALOGPS
logP	6.53	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	1.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	104.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.59 m³·mol⁻¹	ChemAxon
Polarizability	53.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006032

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8589148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10413714

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim WG, Ryoo IJ, Yun BS, Shin-ya K, Seto H, Yoo ID: Phenazostatin C, a new diphenazine with neuronal cell protecting activity from Streptomyces sp. J Antibiot (Tokyo). 1999 Aug;52(8):758-61. doi: 10.7164/antibiotics.52.758. [PubMed:10580390 ]

Showing NP-Card for Phenazostatin C (NP0003104)

MOL for NP0003104 (Phenazostatin C)

3D MOL for NP0003104 (Phenazostatin C)

3D SDF for NP0003104 (Phenazostatin C)

3D-SDF for NP0003104 (Phenazostatin C)

PDB for NP0003104 (Phenazostatin C)

3D PDB for NP0003104 (Phenazostatin C)

SMILES for NP0003104 (Phenazostatin C)

INCHI for NP0003104 (Phenazostatin C)

Structure for NP0003104 (Phenazostatin C)

3D Structure for NP0003104 (Phenazostatin C)