NP-MRD: Showing NP-Card for AT2433-A5 (NP0014296)

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Record Information

Version

2.0

Created at

2021-01-05 23:30:24 UTC

Updated at

2021-07-15 17:16:54 UTC

NP-MRD ID

NP0014296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AT2433-A5

Provided By

NPAtlas

Description

AT2433-A5 is found in Actinomadura and Actinomadura melliaura. Based on a literature review very few articles have been published on 21-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]Tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119543D          

 39 44  0  0  0  0            999 V2000
   -0.2994    4.7111    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.2663    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    2.3842    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.7920    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.0382    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.1291    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.0180   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.2319   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.5575   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.0264   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3792   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -2.1463   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.8824   -0.6059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.6139   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2016   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.2408   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3311   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4143   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.9886   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -2.7658   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -2.1040   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.7606    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.0174    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6265    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.1848    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.5154    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.0835    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    5.1567    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    5.2205    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    4.9636    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.5956    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.6427   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -1.8287   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -3.2114   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.3843   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -3.8326   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -2.7233   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.2460    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.0690    0.3044 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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26  2  1  0  0  0  0
 25  5  1  0  0  0  0
 16  7  2  0  0  0  0
 25 17  2  0  0  0  0
 14  8  1  0  0  0  0
 24 19  1  0  0  0  0
  1 28  1  0  0  0  0
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 11 33  1  0  0  0  0
 15 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END

     RDKit          3D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -0.2994    4.7111    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.2663    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    2.3842    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.7920    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.0382    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.1291    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.0180   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.2319   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.5575   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.0264   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3792   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -2.1463   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.8824   -0.6059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.6139   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2016   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.2408   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3311   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4143   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.9886   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -2.7658   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -2.1040   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.7606    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.0174    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6265    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.1848    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.5154    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.0835    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    5.1567    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    5.2205    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    4.9636    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.5956    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.6427   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -1.8287   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -3.2114   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.3843   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -3.8326   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -2.7233   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.2460    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.0690    0.3044 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 23 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 26  2  1  0
 25  5  1  0
 16  7  2  0
 25 17  2  0
 14  8  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 15 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv1652306242119543D          

 39 44  0  0  0  0            999 V2000
   -0.2994    4.7111    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.2663    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    2.3842    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.7920    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.0382    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.1291    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.0180   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.2319   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.5575   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.0264   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3792   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -2.1463   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.8824   -0.6059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.6139   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2016   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.2408   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3311   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4143   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.9886   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -2.7658   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -2.1040   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.7606    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.0174    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6265    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.1848    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.5154    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.0835    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    5.1567    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    5.2205    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    4.9636    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.5956    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.6427   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -1.8287   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -3.2114   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.3843   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -3.8326   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -2.7233   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.2460    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.0690    0.3044 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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26  2  1  0  0  0  0
 25  5  1  0  0  0  0
 16  7  2  0  0  0  0
 25 17  2  0  0  0  0
 14  8  1  0  0  0  0
 24 19  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 15 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C1C1=C(C3=C([H])C([H])=C([H])C(Cl)=C3N1[H])C1=C2C(=O)N(C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3

> <INCHI_KEY>
BPZVYXQGAYYXGA-UHFFFAOYSA-N

> <FORMULA>
C21H12ClN3O2

> <MOLECULAR_WEIGHT>
373.8

> <EXACT_MASS>
373.0618043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56027590541558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.756423527

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.048834218287698

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.042300808892456

> <JCHEM_PKA_STRONGEST_BASIC>
-6.771022831781144

> <JCHEM_POLAR_SURFACE_AREA>
68.96000000000001

> <JCHEM_REFRACTIVITY>
103.8447

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -0.2994    4.7111    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.2663    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    2.3842    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.7920    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.0382    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.1291    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.0180   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.2319   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.5575   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.0264   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3792   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -2.1463   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.8824   -0.6059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.6139   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2016   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.2408   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3311   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4143   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.9886   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -2.7658   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -2.1040   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.7606    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.0174    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6265    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.1848    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.5154    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.0835    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    5.1567    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    5.2205    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    4.9636    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.5956    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.6427   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -1.8287   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -3.2114   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.3843   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -3.8326   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -2.7233   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.2460    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.0690    0.3044 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
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 26 27  2  0
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 16  7  2  0
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 14  8  1  0
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  1 28  1  0
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  1 30  1  0
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 18 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  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      -0.299   4.711   0.645  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.233   3.266   0.459  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.341   2.384   0.384  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.519   2.792   0.475  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.806   1.038   0.194  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.598   1.129   0.159  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.363  -0.018  -0.013  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.742  -0.232  -0.086  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.861   0.558  -0.023  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.120  -0.026  -0.140  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.298  -1.379  -0.318  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.150  -2.146  -0.377  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       4.366  -3.882  -0.606  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       2.890  -1.614  -0.268  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.695  -2.202  -0.302  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.758  -1.241  -0.149  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.617  -1.331  -0.114  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.395  -2.414  -0.226  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -1.989  -0.129  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.824  -2.766  -0.190  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.021  -2.104  -0.065  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.071  -0.761   0.108  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.905   0.017   0.168  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.702  -0.627   0.045  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.387  -0.185   0.058  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.993   2.515   0.322  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.120   3.083   0.357  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.178   5.157   0.126  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.603   5.221   0.238  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.335   4.964   1.730  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.778   1.596   0.112  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.964   0.643  -0.083  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.284  -1.829  -0.408  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.467  -3.211  -0.423  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.049  -3.384  -0.361  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.757  -3.833  -0.328  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.930  -2.723  -0.114  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.029  -0.246   0.205  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.984   1.069   0.304  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    8                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17    7                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   37                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24    5   17                                                  
CONECT   26    6   27    2                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   15                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

RDKit          3D

39 44  0  0  0  0  0  0  0  0999 V2000
   -0.2994    4.7111    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.2663    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    2.3842    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.7920    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.0382    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.1291    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.0180   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.2319   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.5575   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.0264   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3792   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -2.1463   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.8824   -0.6059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.6139   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2016   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.2408   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3311   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4143   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.9886   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -2.7658   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -2.1040   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.7606    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.0174    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6265    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.1848    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.5154    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.0835    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    5.1567    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    5.2205    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    4.9636    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.5956    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.6427   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -1.8287   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -3.2114   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.3843   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -3.8326   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -2.7233   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.2460    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.0690    0.3044 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 26  2  1  0
 25  5  1  0
 16  7  2  0
 25 17  2  0
 14  8  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 15 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₂ClN₃O₂

Average Mass

373.8000 Da

Monoisotopic Mass

373.06180 Da

IUPAC Name

5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

Traditional Name

5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4Cl)C3=C2C1=O

InChI Identifier

InChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3

InChI Key

BPZVYXQGAYYXGA-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
Actinomadura	NPAtlas	26091285
Actinomadura melliaura sp.	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.5	ALOGPS
logP	3.76	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.96 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	103.84 m³·mol⁻¹	ChemAxon
Polarizability	39.56 Å³	ChemAxon
Number of Rings	6	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

NPA007452

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for AT2433-A5 (NP0014296)

MOL for NP0014296 (AT2433-A5)

3D MOL for NP0014296 (AT2433-A5)

3D SDF for NP0014296 (AT2433-A5)

3D-SDF for NP0014296 (AT2433-A5)

PDB for NP0014296 (AT2433-A5)

3D PDB for NP0014296 (AT2433-A5)

SMILES for NP0014296 (AT2433-A5)

INCHI for NP0014296 (AT2433-A5)

Structure for NP0014296 (AT2433-A5)

3D Structure for NP0014296 (AT2433-A5)