NP-MRD: Showing NP-Card for Pyrronamycin A (NP0003207)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 00:31:53 UTC

Updated at

2021-07-15 16:45:48 UTC

NP-MRD ID

NP0003207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrronamycin A

Provided By

NPAtlas

Description

Pyrronamycin A is found in Streptomyces sp. and Streptomyces sp. KY11768. It was first documented in 2000 (PMID: 10724011). Based on a literature review very few articles have been published on N-(6-amino-1-oxohex-4-en-2-yl)-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 68 69  0  0  0  0            999 V2000
    3.5896    0.6695    2.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    0.7260    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.7993   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4449    2.1171   -0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9764    2.2227   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0683    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3728   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    1.1949   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4917    1.1313   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    1.3943   -3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.1787   -0.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0405   -0.3473   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    0.6638   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064    0.4775   -0.9500 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8554    1.3117    0.1412 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5536    0.7876   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1960   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.4621   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.2355   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    0.6294   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5015   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.5642    0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.5380    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.5493    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.3468    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    0.2031    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -0.4107    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5587   -0.9943    1.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8342   -0.8264    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6251    0.1098    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4912   -2.0680    0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4753   -2.9063    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.1836   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -2.3808   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -4.3326    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5554    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.0466    3.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.0300   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.1602   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.0306   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.9672   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    1.9873   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6893   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.9998   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.7782   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.9647   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193   -0.2552    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -1.2980   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    1.6420   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529   -0.5947   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.7314   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    2.3417   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698    0.9464    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.3313    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    1.0623    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.7068   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    0.4207    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2345   -2.1190    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.6783    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1974   -2.4416    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.3453   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -2.7325   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -4.9369   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -4.4625    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -0.9702    4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -0.0660    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.2352   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.5075   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 36  2  0  0  0  0
 36 37  1  0  0  0  0
 21 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 19  1  0  0  0  0
 37 25  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  1  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
    3.5896    0.6695    2.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    0.7260    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.7993   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4449    2.1171   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.2227   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0683    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3728   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    1.1949   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4917    1.1313   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    1.3943   -3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.1787   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405   -0.3473   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    0.6638   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064    0.4775   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.3117    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.7876   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1960   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.4621   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.2355   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    0.6294   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5015   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.5642    0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.5380    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.5493    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.3468    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    0.2031    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -0.4107    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5587   -0.9943    1.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8342   -0.8264    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6251    0.1098    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4912   -2.0680    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753   -2.9063    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.1836   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -2.3808   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -4.3326    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5554    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.0466    3.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.0300   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.1602   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.0306   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.9672   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    1.9873   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6893   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.9998   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.7782   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.9647   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193   -0.2552    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -1.2980   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    1.6420   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529   -0.5947   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.7314   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    2.3417   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698    0.9464    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.3313    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    1.0623    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.7068   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    0.4207    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2345   -2.1190    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.6783    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1974   -2.4416    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.3453   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -2.7325   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -4.9369   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -4.4625    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -0.9702    4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -0.0660    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.2352   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.5075   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 27 36  2  0
 36 37  1  0
 21 38  2  0
 38 39  1  0
 39 19  1  0
 37 25  1  0
  3 40  1  6
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
M  END


  Mrv1652306242117463D          

 68 69  0  0  0  0            999 V2000
    3.5896    0.6695    2.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    0.7260    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.7993   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4449    2.1171   -0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9764    2.2227   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0683    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3728   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    1.1949   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4917    1.1313   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    1.3943   -3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.1787   -0.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0405   -0.3473   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    0.6638   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064    0.4775   -0.9500 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8554    1.3117    0.1412 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5536    0.7876   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1960   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.4621   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.2355   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    0.6294   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5015   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.5642    0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.5380    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.5493    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.3468    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    0.2031    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -0.4107    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5587   -0.9943    1.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8342   -0.8264    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6251    0.1098    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4912   -2.0680    0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4753   -2.9063    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.1836   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -2.3808   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -4.3326    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5554    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.0466    3.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.0300   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.1602   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.0306   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.9672   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    1.9873   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6893   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.9998   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.7782   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.9647   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193   -0.2552    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -1.2980   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    1.6420   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529   -0.5947   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.7314   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    2.3417   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698    0.9464    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.3313    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    1.0623    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.7068   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    0.4207    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2345   -2.1190    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.6783    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1974   -2.4416    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.3453   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -2.7325   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -4.9369   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -4.4625    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -0.9702    4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -0.0660    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.2352   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.5075   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 36  2  0  0  0  0
 36 37  1  0  0  0  0
 21 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 19  1  0  0  0  0
 37 25  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  1  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=NC([H])([H])C(=O)N([H])C1=C([H])N([H])C(=C1[H])C(=O)N([H])C1=C([H])N([H])C(=C1[H])C(=O)N([H])[C@]([H])(C#N)C([H])([H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N11O5/c24-4-2-1-3-13(12-35)31-19(36)7-14(8-25)33-21(38)18-6-16(10-29-18)34-22(39)17-5-15(9-28-17)32-20(37)11-30-23(26)27/h1-2,5-6,9-10,12-14,28-29H,3-4,7,11,24H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H4,26,27,30)/b2-1+/t13-,14-/m0/s1

> <INCHI_KEY>
UNZNMERRZITKPA-OWOJBTEDSA-N

> <FORMULA>
C23H29N11O5

> <MOLECULAR_WEIGHT>
539.557

> <EXACT_MASS>
539.235313078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.00021538758748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-4-{2-[(diaminomethylidene)amino]acetamido}-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-3.8058976742732415

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.530963939420033

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.856252524867278

> <JCHEM_PKA_STRONGEST_BASIC>
10.618457002592788

> <JCHEM_POLAR_SURFACE_AREA>
279.26000000000005

> <JCHEM_REFRACTIVITY>
143.72369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-4-{2-[(diaminomethylidene)amino]acetamido}-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
    3.5896    0.6695    2.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    0.7260    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.7993   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4449    2.1171   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.2227   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0683    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3728   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    1.1949   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4917    1.1313   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    1.3943   -3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.1787   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405   -0.3473   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    0.6638   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064    0.4775   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.3117    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.7876   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1960   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.4621   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.2355   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    0.6294   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5015   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.5642    0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.5380    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.5493    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.3468    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    0.2031    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -0.4107    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5587   -0.9943    1.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8342   -0.8264    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6251    0.1098    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4912   -2.0680    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753   -2.9063    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.1836   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -2.3808   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -4.3326    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5554    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.0466    3.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.0300   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.1602   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.0306   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.9672   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    1.9873   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6893   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.9998   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.7782   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.9647   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193   -0.2552    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -1.2980   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    1.6420   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529   -0.5947   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.7314   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    2.3417   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698    0.9464    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.3313    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    1.0623    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.7068   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    0.4207    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2345   -2.1190    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.6783    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1974   -2.4416    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.3453   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -2.7325   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -4.9369   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -4.4625    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -0.9702    4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -0.0660    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.2352   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.5075   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 27 36  2  0
 36 37  1  0
 21 38  2  0
 38 39  1  0
 39 19  1  0
 37 25  1  0
  3 40  1  6
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  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  N   UNK     0       3.590   0.670   2.493  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.339   0.726   1.348  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.991   0.799  -0.082  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.445   2.117  -0.703  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.976   2.223  -0.422  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.242   3.068   0.438  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.734   1.373  -1.153  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.141   1.195  -1.182  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.492   1.131  -2.670  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.815   1.394  -3.579  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.540  -0.179  -0.667  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.040  -0.347  -0.687  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.846   0.664  -0.947  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.306   0.478  -0.950  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.855   1.312   0.141  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.554   0.788  -0.199  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.828   0.196  -1.151  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.280  -0.462  -2.159  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.668   0.236  -1.143  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.441   0.629  -0.083  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.682   0.501  -0.270  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.940   0.564   0.499  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.919   0.538   1.823  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.123   0.549   2.771  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.377   0.347   2.467  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.391   0.203   1.574  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.402  -0.411   2.393  0.00  0.00           C+0
HETATM   28  N   UNK     0      -8.559  -0.994   1.828  0.00  0.00           N+0
HETATM   29  C   UNK     0      -9.834  -0.826   1.490  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.625   0.110   1.617  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.491  -2.068   0.752  0.00  0.00           C+0
HETATM   32  N   UNK     0      -9.475  -2.906   0.472  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.499  -3.184  -0.203  0.00  0.00           C+0
HETATM   34  N   UNK     0      -8.014  -2.381  -1.268  0.00  0.00           N+0
HETATM   35  N   UNK     0      -7.662  -4.333   0.089  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.917  -0.555   3.660  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.575  -0.047   3.668  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.845  -0.030  -1.631  0.00  0.00           C+0
HETATM   39  N   UNK     0      -1.534  -0.160  -2.087  0.00  0.00           N+0
HETATM   40  H   UNK     0       3.470  -0.031  -0.611  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.909   2.967  -0.394  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.385   1.987  -1.841  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.221   0.689  -1.862  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.661   2.000  -0.704  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.544   0.778  -2.932  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.036  -0.965  -1.209  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.219  -0.255   0.413  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.498  -1.298  -0.512  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.473   1.642  -1.107  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.553  -0.595  -0.652  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.753   0.731  -1.910  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.608   2.342  -0.023  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.470   0.946   1.040  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.036   1.331   0.575  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.924   1.062   0.852  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.821   0.707  -0.047  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.586   0.421   0.544  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.235  -2.119   1.619  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.199  -1.678   0.006  0.00  0.00           H+0
HETATM   60  H   UNK     0     -11.197  -2.442   1.575  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.825  -1.345  -1.113  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.822  -2.732  -2.265  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.414  -4.937  -0.716  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.358  -4.463   1.088  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.399  -0.970   4.527  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.000  -0.066   4.522  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.756  -0.235  -2.093  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.342  -0.507  -3.055  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   43                                                  
CONECT    8    7    9   11   44                                             
CONECT    9    8   10   45                                                  
CONECT   10    9                                                            
CONECT   11    8   12   46   47                                             
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50   51                                             
CONECT   15   14   52   53                                                  
CONECT   16    3   17   54                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   39                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27   57                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   59   60                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   61   62                                                  
CONECT   35   33   63   64                                                  
CONECT   36   27   37   65                                                  
CONECT   37   36   25   66                                                  
CONECT   38   21   39   67                                                  
CONECT   39   38   19   68                                                  
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   34                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

RDKit          3D

68 69  0  0  0  0  0  0  0  0999 V2000
    3.5896    0.6695    2.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    0.7260    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.7993   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4449    2.1171   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.2227   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0683    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3728   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    1.1949   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4917    1.1313   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    1.3943   -3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.1787   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405   -0.3473   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    0.6638   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064    0.4775   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.3117    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.7876   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1960   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.4621   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.2355   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    0.6294   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5015   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.5642    0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.5380    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.5493    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.3468    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    0.2031    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -0.4107    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5587   -0.9943    1.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8342   -0.8264    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6251    0.1098    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4912   -2.0680    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753   -2.9063    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.1836   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -2.3808   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -4.3326    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5554    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.0466    3.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.0300   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.1602   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.0306   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.9672   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    1.9873   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6893   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.9998   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.7782   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.9647   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193   -0.2552    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -1.2980   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    1.6420   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529   -0.5947   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.7314   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    2.3417   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698    0.9464    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.3313    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    1.0623    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.7068   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    0.4207    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2345   -2.1190    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.6783    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1974   -2.4416    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.3453   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -2.7325   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -4.9369   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -4.4625    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -0.9702    4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -0.0660    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.2352   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.5075   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 27 36  2  0
 36 37  1  0
 21 38  2  0
 38 39  1  0
 39 19  1  0
 37 25  1  0
  3 40  1  6
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(6-Amino-1-oxohex-4-en-2-yl)-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidate	Generator

Chemical Formula

C₂₃H₂₉N₁₁O₅

Average Mass

539.5570 Da

Monoisotopic Mass

539.23531 Da

IUPAC Name

N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-4-{2-[(diaminomethylidene)amino]acetamido}-1H-pyrrole-2-carboxamide

Traditional Name

N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-4-{2-[(diaminomethylidene)amino]acetamido}-1H-pyrrole-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC\C=C\CC(NC(=O)CC(NC(=O)C1=CC(NC(=O)C2=CC(NC(=O)CN=C(N)N)=CN2)=CN1)C#N)C=O

InChI Identifier

InChI=1S/C23H29N11O5/c24-4-2-1-3-13(12-35)31-19(36)7-14(8-25)33-21(38)18-6-16(10-29-18)34-22(39)17-5-15(9-28-17)32-20(37)11-30-23(26)27/h1-2,5-6,9-10,12-14,28-29H,3-4,7,11,24H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H4,26,27,30)/b2-1+

InChI Key

UNZNMERRZITKPA-OWOJBTEDSA-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	10724011
Streptomyces sp. KY11768	Bacteria	KNApSAcK

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	-0.01	ALOGPS
logP	-3.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	10.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	143.72 m³·mol⁻¹	ChemAxon
Polarizability	56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016037

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8090872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9915223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai A, Sakai Y, Ogawa H, Yamashita Y, Kakita S, Ochiai K, Ashizawa T, Mihara A, Mizukami T, Nakano H: Pyrronamycin A and B, novel antitumor antibiotics containing pyrrole-amide repeating unit, produced by Streptomyces sp. J Antibiot (Tokyo). 2000 Jan;53(1):66-9. doi: 10.7164/antibiotics.53.66. [PubMed:10724011 ]

Showing NP-Card for Pyrronamycin A (NP0003207)

MOL for NP0003207 (Pyrronamycin A)

3D MOL for NP0003207 (Pyrronamycin A)

3D SDF for NP0003207 (Pyrronamycin A)

3D-SDF for NP0003207 (Pyrronamycin A)

PDB for NP0003207 (Pyrronamycin A)

3D PDB for NP0003207 (Pyrronamycin A)

SMILES for NP0003207 (Pyrronamycin A)

INCHI for NP0003207 (Pyrronamycin A)

Structure for NP0003207 (Pyrronamycin A)

3D Structure for NP0003207 (Pyrronamycin A)