NP-MRD: Showing NP-Card for A23187 (NP0021479)

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Record Information

Version

2.0

Created at

2021-01-06 06:45:44 UTC

Updated at

2021-07-15 17:36:28 UTC

NP-MRD ID

NP0021479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A23187

Provided By

NPAtlas

Description

A23187 is found in Streptomyces. A23187 was first documented in 1974 (PMID: 4815763). Based on a literature review very few articles have been published on 5-(methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]Undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105163D          

 75 79  0  0  0  0            999 V2000
    9.1294    2.6696   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.3739    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7702   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    1.4788   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8953   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.5769   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.0283   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.0635   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.6297   -1.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6460   -0.6607    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.2145   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2208    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8435    2.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5516   -1.5541    2.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3698   -1.4656    1.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7269   -2.8362    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.3000    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.8482    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5448    0.2904   -0.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8253   -0.2193   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.1921   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9270   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.4061   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.3120   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    4.3337   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    4.0151   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    2.8719   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.8565    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2603   -1.3054    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -2.7119    1.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9448   -2.6381    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9824   -3.3444   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4557    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.8616   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    1.4619    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    1.7051    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.3820    2.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.2735    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    1.7276   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    3.2590    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    3.3026   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864    2.6357    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    1.7348   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    0.6798   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.0992   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.6941   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.3577    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.2476    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.0505    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.6138    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.0498    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.9351    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.2196    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -2.8463    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -3.5150    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.2998   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.9348    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9385    0.2334   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -1.3177   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    0.0983   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    3.2135   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    5.2014   -3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    4.6090   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    2.4112   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -2.5592    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -1.9372    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.2824    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -1.4664    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.7722    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.4083    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -3.2129    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -4.3161   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.7563   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -3.6469   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.7838    3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35  3  1  0  0  0  0
 34  6  1  0  0  0  0
 15 10  1  0  0  0  0
 27 23  1  0  0  0  0
 31 12  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
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 13 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  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 56  1  6  0  0  0
 19 57  1  1  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    9.1294    2.6696   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.3739    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7702   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    1.4788   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8953   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.5769   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.0283   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.0635   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.6297   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.6607    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.2145   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2208    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8435    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.5541    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.4656    1.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7269   -2.8362    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.3000    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.8482    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5448    0.2904   -0.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8253   -0.2193   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.1921   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9270   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.4061   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.3120   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    4.3337   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    4.0151   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    2.8719   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.8565    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2603   -1.3054    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -2.7119    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -2.6381    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9824   -3.3444   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4557    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.8616   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    1.4619    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    1.7051    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.3820    2.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.2735    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    1.7276   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    3.2590    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    3.3026   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864    2.6357    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    1.7348   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    0.6798   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.0992   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.6941   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.3577    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.2476    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.0505    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.6138    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.0498    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.9351    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.2196    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -2.8463    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -3.5150    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.2998   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.9348    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9385    0.2334   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -1.3177   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    0.0983   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    3.2135   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    5.2014   -3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    4.6090   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    2.4112   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -2.5592    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -1.9372    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.2824    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -1.4664    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.7722    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.4083    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -3.2129    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -4.3161   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.7563   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -3.6469   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.7838    3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35  3  1  0
 34  6  1  0
 15 10  1  0
 27 23  1  0
 31 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  6
 19 57  1  1
 20 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  6
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  1
 32 72  1  0
 32 73  1  0
 32 74  1  0
 38 75  1  0
M  END


  Mrv1652306242105163D          

 75 79  0  0  0  0            999 V2000
    9.1294    2.6696   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.3739    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7702   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    1.4788   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8953   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.5769   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.0283   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.0635   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.6297   -1.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6460   -0.6607    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.2145   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2208    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8435    2.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5516   -1.5541    2.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3698   -1.4656    1.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7269   -2.8362    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.3000    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.8482    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5448    0.2904   -0.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8253   -0.2193   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.1921   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9270   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.4061   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.3120   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    4.3337   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    4.0151   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    2.8719   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.8565    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2603   -1.3054    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -2.7119    1.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9448   -2.6381    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9824   -3.3444   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4557    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.8616   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    1.4619    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    1.7051    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.3820    2.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.2735    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    1.7276   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    3.2590    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    3.3026   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864    2.6357    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    1.7348   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    0.6798   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.0992   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.6941   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.3577    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.2476    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.0505    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.6138    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.0498    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.9351    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.2196    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -2.8463    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -3.5150    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.2998   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.9348    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9385    0.2334   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -1.3177   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    0.0983   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    3.2135   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    5.2014   -3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    4.6090   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    2.4112   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -2.5592    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -1.9372    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.2824    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -1.4664    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.7722    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.4083    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -3.2129    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -4.3161   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.7563   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -3.6469   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.7838    3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35  3  1  0  0  0  0
 34  6  1  0  0  0  0
 15 10  1  0  0  0  0
 27 23  1  0  0  0  0
 31 12  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
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 13 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  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 56  1  6  0  0  0
 19 57  1  1  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2N=C(OC2=C([H])C([H])=C1N([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@]([H])([C@@]([H])(C(=O)C3=C([H])C([H])=C([H])N3[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

> <INCHI_KEY>
HIYAVKIYRIFSCZ-CYEMHPAKSA-N

> <FORMULA>
C29H37N3O6

> <MOLECULAR_WEIGHT>
523.63

> <EXACT_MASS>
523.268235923

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.51430335763974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
5.383631190333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.959028421952762

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155226261597437

> <JCHEM_PKA_STRONGEST_BASIC>
1.675174478029608

> <JCHEM_POLAR_SURFACE_AREA>
126.68000000000002

> <JCHEM_REFRACTIVITY>
142.67200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    9.1294    2.6696   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.3739    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7702   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    1.4788   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8953   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.5769   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.0283   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.0635   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.6297   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.6607    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.2145   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2208    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8435    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.5541    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.4656    1.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7269   -2.8362    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.3000    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.8482    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5448    0.2904   -0.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8253   -0.2193   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.1921   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9270   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.4061   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.3120   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    4.3337   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    4.0151   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    2.8719   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.8565    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2603   -1.3054    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -2.7119    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -2.6381    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9824   -3.3444   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4557    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.8616   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    1.4619    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    1.7051    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.3820    2.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.2735    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    1.7276   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    3.2590    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    3.3026   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864    2.6357    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    1.7348   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    0.6798   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.0992   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.6941   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.3577    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.2476    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.0505    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.6138    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.0498    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.9351    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.2196    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -2.8463    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -3.5150    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.2998   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.9348    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9385    0.2334   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -1.3177   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    0.0983   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    3.2135   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    5.2014   -3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    4.6090   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    2.4112   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -2.5592    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -1.9372    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.2824    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -1.4664    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.7722    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.4083    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -3.2129    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -4.3161   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.7563   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -3.6469   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.7838    3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35  3  1  0
 34  6  1  0
 15 10  1  0
 27 23  1  0
 31 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  6
 19 57  1  1
 20 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  6
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  1
 32 72  1  0
 32 73  1  0
 32 74  1  0
 38 75  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       9.129   2.670  -0.459  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.925   2.374   0.352  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.821   1.770  -0.299  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.906   1.479  -1.673  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.866   0.895  -2.349  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.700   0.577  -1.689  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.558   0.028  -2.043  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.739  -0.064  -1.023  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.389  -0.630  -1.097  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.646  -0.661   0.194  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.614  -1.214  -0.072  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.434  -1.221   1.024  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.743  -0.844   2.317  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.552  -1.554   2.515  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.370  -1.466   1.249  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.727  -2.836   0.728  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.454  -0.300   0.833  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.590  -0.848   0.267  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.545   0.290  -0.030  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.825  -0.219  -0.658  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.833   1.192  -1.005  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.927  -1.427  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.488   2.406  -1.488  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.938   3.312  -2.388  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.835   4.334  -2.615  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.941   4.015  -1.825  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.703   2.872  -1.173  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.263  -1.857   1.137  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.260  -1.305   2.103  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.272  -2.712   1.894  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.945  -2.638   1.201  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.982  -3.344  -0.114  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.406   0.456   0.022  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.629   0.862  -0.366  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.677   1.462   0.366  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.453   1.705   1.782  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.349   1.382   2.314  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.381   2.273   2.593  0.00  0.00           O+0
HETATM   39  H   UNK     0       9.516   1.728  -0.856  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.862   3.259   0.103  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.815   3.303  -1.323  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.986   2.636   1.343  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.825   1.735  -2.170  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.949   0.680  -3.400  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.848  -0.099  -1.905  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.480  -1.694  -1.448  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.480   0.358   0.584  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.562   0.248   2.333  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.482  -1.050   3.136  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.450  -2.614   2.840  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.059  -1.050   3.389  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.293  -0.935   1.516  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.973  -3.220   0.009  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.748  -2.846   0.298  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.749  -3.515   1.612  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.366  -1.300  -0.743  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.739   0.935   0.853  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.939   0.233  -1.657  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.817  -1.318  -0.813  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.670   0.098  -0.021  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.946   3.213  -2.836  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.741   5.201  -3.253  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.864   4.609  -1.749  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.364   2.411  -0.516  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.820  -2.559   0.463  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.212  -1.937   3.038  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.074  -0.282   2.445  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.316  -1.466   1.745  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.583  -3.772   1.893  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.217  -2.408   2.962  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.230  -3.213   1.860  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.407  -4.316  -0.095  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.471  -2.756  -0.924  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.014  -3.647  -0.427  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.912   1.784   3.313  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   15   47                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17   31                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   10   52                                             
CONECT   16   15   53   54   55                                             
CONECT   17   12   18                                                       
CONECT   18   17   19   28   56                                             
CONECT   19   18   20   21   57                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   61                                                  
CONECT   25   24   26   62                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   23   64                                                  
CONECT   28   18   29   30   65                                             
CONECT   29   28   66   67   68                                             
CONECT   30   28   31   69   70                                             
CONECT   31   30   32   12   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33    8   34                                                       
CONECT   34   33   35    6                                                  
CONECT   35   34   36    3                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   75                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   38                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    9.1294    2.6696   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.3739    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7702   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    1.4788   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8953   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.5769   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.0283   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.0635   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.6297   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.6607    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.2145   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2208    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8435    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.5541    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.4656    1.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7269   -2.8362    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.3000    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.8482    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5448    0.2904   -0.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8253   -0.2193   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.1921   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9270   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.4061   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.3120   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    4.3337   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    4.0151   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    2.8719   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.8565    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2603   -1.3054    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -2.7119    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -2.6381    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9824   -3.3444   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4557    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.8616   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    1.4619    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    1.7051    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.3820    2.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    2.2735    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    1.7276   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    3.2590    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    3.3026   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864    2.6357    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    1.7348   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    0.6798   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.0992   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.6941   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.3577    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.2476    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.0505    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.6138    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.0498    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.9351    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.2196    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -2.8463    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -3.5150    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.2998   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.9348    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9385    0.2334   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -1.3177   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    0.0983   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    3.2135   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    5.2014   -3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    4.6090   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    2.4112   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -2.5592    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -1.9372    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.2824    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -1.4664    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.7722    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.4083    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -3.2129    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -4.3161   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.7563   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -3.6469   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.7838    3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8 33  2  0
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  1 39  1  0
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  1 41  1  0
  2 42  1  0
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 38 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-(Methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylate	Generator
a23187, Antibiotic	MeSH
Antibiotic a23187	MeSH

Chemical Formula

C₂₉H₃₇N₃O₆

Average Mass

523.6300 Da

Monoisotopic Mass

523.26824 Da

IUPAC Name

5-(methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylic acid

Traditional Name

5-(methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC1=C(C(O)=O)C2=C(OC(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)C3=CC=CN3)[C@H](C)C[C@H]4C)=N2)C=C1

InChI Identifier

InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

InChI Key

HIYAVKIYRIFSCZ-CYEMHPAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	4815763

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	4.44	ALOGPS
logP	5.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.67 m³·mol⁻¹	ChemAxon
Polarizability	58.51 Å³	ChemAxon
Number of Rings	5	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

NPA003386

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10131749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11957499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chaney MO, Demarco PV, Jones ND, Occolowitz JL: Letter: The structure of A23187, a divalent cation ionophore. J Am Chem Soc. 1974 Mar 20;96(6):1932-3. doi: 10.1021/ja00813a047. [PubMed:4815763 ]

Showing NP-Card for A23187 (NP0021479)

MOL for NP0021479 (A23187)

3D MOL for NP0021479 (A23187)

3D SDF for NP0021479 (A23187)

3D-SDF for NP0021479 (A23187)

PDB for NP0021479 (A23187)

3D PDB for NP0021479 (A23187)

SMILES for NP0021479 (A23187)

INCHI for NP0021479 (A23187)

Structure for NP0021479 (A23187)

3D Structure for NP0021479 (A23187)