NP-MRD: Showing NP-Card for PA48009 (NP0010913)

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Record Information

Version

2.0

Created at

2021-01-05 20:42:45 UTC

Updated at

2021-07-15 17:07:26 UTC

NP-MRD ID

NP0010913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PA48009

Provided By

NPAtlas

Description

(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-70-methyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. PA48009 is found in Streptomyces cinnamoneus and Streptomyces griseoverticillatus. PA48009 was first documented in 1990 (PMID: 2272918). Based on a literature review very few articles have been published on (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-70-methyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

262269  0  0  0  0            999 V2000
    2.0223   -6.4041    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -6.6241   -0.6207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5321   -7.8397   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -5.4484   -1.5030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9681   -4.9657   -2.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -4.2819   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -3.0331   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -4.5933   -1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9617   -5.9406   -1.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2321   -6.3404   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065   -5.9028   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -6.2586   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191   -7.0890   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430   -7.5249    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -7.1679   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -4.4668    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -3.3179    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -3.3839    1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -1.9423    0.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5609   -1.4741    1.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -0.3777    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265    0.3999    2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.0522    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4328   -1.2073    0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1179   -1.4316    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386   -2.3214    2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -2.5500    3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -1.8724    4.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   -0.9699    3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2880   -0.7552    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564    1.0662    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307    2.1842    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215    3.3007    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172    2.1591   -1.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0027    3.3003   -1.3319 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9721    3.3582   -2.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7560    2.5606   -3.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9842    2.4451   -2.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    2.5637   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    1.9169   -2.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    3.4033   -0.7799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6283    3.8080   -1.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    5.0422   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    5.6780   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    5.7332    0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8817    6.5708    0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1821    7.5646   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    8.7972   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164    9.7738   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    9.5150   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    8.3019   -2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    7.3328   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    4.8440    1.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    4.3413    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    4.3049    2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    3.8352    0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4782    5.0884   -0.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7698    4.6039   -0.9368 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6223    4.4470   -2.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9165    3.9008   -2.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6494    5.0389   -3.6259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5237    4.5174   -4.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9691    4.4953   -4.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4964    5.8818   -4.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639    6.1447   -5.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    6.9402   -3.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335    3.5649   -5.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    2.9753   -4.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9573    2.9917   -5.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    2.3046   -3.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7634    3.3809   -2.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6065    2.5977   -1.0137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    3.4025    0.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0677    2.4027    1.6988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9803    2.9116    2.6742 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6568    2.3314    2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    2.3016    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    2.2941    3.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712    1.2762    4.4397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7023    0.8240    4.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8363   -0.2518    5.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3720    0.2066    7.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5355   -0.9125    8.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9066   -1.3260    8.2087 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3863    0.1123    4.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801   -0.6564    3.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -0.2314    4.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.6958    5.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3989    0.9842    6.9680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3612   -0.1488    7.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2159   -1.0005    8.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.9750    9.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.9991    7.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.4395    5.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.3082    5.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -0.5767    4.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.9056    2.9346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4555   -2.3478    3.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5487   -3.3110    1.7938 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -4.8223    1.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3207   -5.0507   -0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3031   -4.1666   -0.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -4.3659   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -3.4925   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -4.7516   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -4.2958   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -4.9555   -2.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -4.5334   -3.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4777   -5.5124   -4.4302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8428   -5.4236   -4.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -6.8647   -3.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -7.6874   -3.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -7.2336   -3.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -3.1443   -3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -2.3938   -3.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -2.5174   -3.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -2.4040   -3.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0861   -2.5313   -3.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9205   -3.3183   -3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4446   -1.8293   -4.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1784   -0.4294   -5.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1890   -0.2299   -6.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1639   -1.0503   -7.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715   -2.2438   -8.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -0.6751   -7.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3188    0.3368   -4.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4654    0.1308   -5.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2503    1.2557   -3.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -0.7974    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -1.2381    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.3021    1.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0182    2.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2883    1.2385    1.8900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1106   -0.3810    1.9988 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.9831    0.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8813    0.1893   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.1048    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    2.3259    2.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    2.9207    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -6.9129    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -6.7466    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -5.3188    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -7.0103   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -8.5465   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -8.3449   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -7.4938   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -5.8511   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -5.2082   -3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -3.8636   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -5.8557   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -6.7176   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4215   -5.2444   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5874   -5.9131   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902   -7.3887    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -8.1910    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -7.5675    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -5.3033    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -1.9486   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -2.0325    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982    0.1319   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -0.8807   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -2.1250    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -2.8913    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -3.2574    4.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096   -2.0448    5.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

262269  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121353D          

262269  0  0  0  0            999 V2000
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   -5.6915   -3.2325   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -2.3595   -5.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -0.0850   -4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256    0.8400   -6.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2027   -0.5861   -7.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725   -2.2119   -8.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -3.1892   -7.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9721    1.2166   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.9712    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.0483    3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.5607    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.8882    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -1.5843   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.0484    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -0.1595   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.5225   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.8858   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
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139262  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])C([H])([H])S[C@@]3([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1

> <INCHI_KEY>
BPIFGBWRBGTMHX-CREJVHTASA-N

> <FORMULA>
C88H123N23O25S3

> <MOLECULAR_WEIGHT>
1999.27

> <EXACT_MASS>
1997.822260075

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
262

> <JCHEM_AVERAGE_POLARIZABILITY>
204.4787176602432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid

> <JCHEM_LOGP>
-15.167432192905244

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5666207227381093

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8374542599887946

> <JCHEM_PKA_STRONGEST_BASIC>
10.217594900051635

> <JCHEM_POLAR_SURFACE_AREA>
760.09

> <JCHEM_REFRACTIVITY>
495.9093000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-25-isopropyl-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

262269  0  0  0  0  0  0  0  0999 V2000
    2.0223   -6.4041    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -6.6241   -0.6207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5321   -7.8397   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -5.4484   -1.5030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9681   -4.9657   -2.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -4.2819   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -3.0331   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -4.5933   -1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9617   -5.9406   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -6.3404   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065   -5.9028   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -6.2586   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191   -7.0890   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430   -7.5249    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -7.1679   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -4.4668    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -3.3179    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -3.3839    1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -1.9423    0.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5609   -1.4741    1.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -0.3777    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265    0.3999    2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.0522    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4328   -1.2073    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -1.4316    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.022  -6.404   0.507  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.068  -6.624  -0.621  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.532  -7.840  -1.457  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.827  -5.448  -1.503  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.968  -4.966  -2.221  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.135  -4.282  -1.965  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.119  -3.033  -2.390  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.422  -4.593  -1.332  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.962  -5.941  -1.848  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.232  -6.340  -1.261  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.407  -5.903  -1.822  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.664  -6.259  -1.331  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.719  -7.089  -0.231  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.543  -7.525   0.326  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.298  -7.168  -0.165  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.559  -4.467   0.057  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.283  -3.318   0.809  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.548  -3.384   1.860  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.805  -1.942   0.467  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.561  -1.474   1.603  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.422  -0.378   1.669  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.327   0.400   2.686  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.444  -0.052   0.635  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.433  -1.207   0.459  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.118  -1.432   1.747  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.639  -2.321   2.669  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.258  -2.550   3.882  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.408  -1.872   4.210  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.922  -0.970   3.309  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.288  -0.755   2.102  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.256   1.066   1.098  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.631   2.184   0.332  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.621   3.301   0.946  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.017   2.159  -1.069  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.003   3.300  -1.332  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.972   3.358  -2.845  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.756   2.561  -3.289  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.984   2.445  -2.035  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.608   2.564  -1.833  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.787   1.917  -2.588  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.936   3.403  -0.780  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.628   3.808  -1.248  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.987   5.042  -1.090  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.610   5.678  -2.149  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.676   5.733   0.182  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.882   6.571   0.630  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.182   7.565  -0.398  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.570   8.797  -0.369  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.816   9.774  -1.313  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.707   9.515  -2.327  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.337   8.302  -2.391  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.068   7.333  -1.422  0.00  0.00           C+0
HETATM   53  N   UNK     0       3.261   4.844   1.241  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.952   4.341   1.413  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.423   4.305   2.579  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.116   3.835   0.308  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.478   5.088  -0.327  0.00  0.00           C+0
HETATM   58  N   UNK     0      -0.770   4.604  -0.937  0.00  0.00           N+0
HETATM   59  C   UNK     0      -0.622   4.447  -2.371  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.917   3.901  -2.914  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.649   5.039  -3.626  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.524   4.517  -4.745  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.969   4.495  -4.240  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.496   5.882  -4.431  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.464   6.145  -5.184  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.906   6.940  -3.756  0.00  0.00           O+0
HETATM   67  N   UNK     0      -5.734   3.565  -5.040  0.00  0.00           N+0
HETATM   68  C   UNK     0      -6.960   2.975  -4.672  0.00  0.00           C+0
HETATM   69  O   UNK     0      -7.957   2.992  -5.486  0.00  0.00           O+0
HETATM   70  C   UNK     0      -7.242   2.305  -3.384  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.763   3.381  -2.420  0.00  0.00           C+0
HETATM   72  S   UNK     0      -8.607   2.598  -1.014  0.00  0.00           S+0
HETATM   73  C   UNK     0      -8.127   3.402   0.529  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.068   2.403   1.699  0.00  0.00           C+0
HETATM   75  N   UNK     0      -8.980   2.912   2.674  0.00  0.00           N+0
HETATM   76  C   UNK     0      -6.657   2.331   2.136  0.00  0.00           C+0
HETATM   77  O   UNK     0      -5.835   2.302   1.135  0.00  0.00           O+0
HETATM   78  N   UNK     0      -6.130   2.294   3.423  0.00  0.00           N+0
HETATM   79  C   UNK     0      -6.271   1.276   4.440  0.00  0.00           C+0
HETATM   80  C   UNK     0      -7.702   0.824   4.640  0.00  0.00           C+0
HETATM   81  C   UNK     0      -7.836  -0.252   5.695  0.00  0.00           C+0
HETATM   82  C   UNK     0      -7.372   0.207   7.057  0.00  0.00           C+0
HETATM   83  C   UNK     0      -7.535  -0.913   8.083  0.00  0.00           C+0
HETATM   84  N   UNK     0      -8.907  -1.326   8.209  0.00  0.00           N+0
HETATM   85  C   UNK     0      -5.386   0.112   4.229  0.00  0.00           C+0
HETATM   86  O   UNK     0      -5.680  -0.656   3.248  0.00  0.00           O+0
HETATM   87  N   UNK     0      -4.255  -0.231   4.999  0.00  0.00           N+0
HETATM   88  C   UNK     0      -3.259   0.696   5.507  0.00  0.00           C+0
HETATM   89  C   UNK     0      -3.399   0.984   6.968  0.00  0.00           C+0
HETATM   90  C   UNK     0      -3.361  -0.149   7.914  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.216  -1.000   8.026  0.00  0.00           C+0
HETATM   92  N   UNK     0      -2.220  -1.975   9.100  0.00  0.00           N+0
HETATM   93  O   UNK     0      -1.218  -0.999   7.305  0.00  0.00           O+0
HETATM   94  C   UNK     0      -1.886   0.440   5.049  0.00  0.00           C+0
HETATM   95  O   UNK     0      -1.017   1.308   5.481  0.00  0.00           O+0
HETATM   96  N   UNK     0      -1.410  -0.577   4.236  0.00  0.00           N+0
HETATM   97  C   UNK     0      -1.932  -0.906   2.935  0.00  0.00           C+0
HETATM   98  C   UNK     0      -2.455  -2.348   3.028  0.00  0.00           C+0
HETATM   99  S   UNK     0      -1.549  -3.311   1.794  0.00  0.00           S+0
HETATM  100  C   UNK     0      -2.393  -4.822   1.298  0.00  0.00           C+0
HETATM  101  C   UNK     0      -2.321  -5.051  -0.216  0.00  0.00           C+0
HETATM  102  N   UNK     0      -1.303  -4.167  -0.724  0.00  0.00           N+0
HETATM  103  C   UNK     0       0.071  -4.366  -0.824  0.00  0.00           C+0
HETATM  104  O   UNK     0       0.820  -3.493  -0.249  0.00  0.00           O+0
HETATM  105  C   UNK     0      -3.674  -4.752  -0.796  0.00  0.00           C+0
HETATM  106  O   UNK     0      -4.577  -4.296  -0.047  0.00  0.00           O+0
HETATM  107  N   UNK     0      -4.006  -4.955  -2.161  0.00  0.00           N+0
HETATM  108  C   UNK     0      -3.200  -4.533  -3.288  0.00  0.00           C+0
HETATM  109  C   UNK     0      -3.478  -5.512  -4.430  0.00  0.00           C+0
HETATM  110  O   UNK     0      -4.843  -5.424  -4.700  0.00  0.00           O+0
HETATM  111  C   UNK     0      -3.196  -6.865  -3.915  0.00  0.00           C+0
HETATM  112  O   UNK     0      -4.119  -7.687  -3.755  0.00  0.00           O+0
HETATM  113  O   UNK     0      -1.906  -7.234  -3.605  0.00  0.00           O+0
HETATM  114  C   UNK     0      -3.425  -3.144  -3.713  0.00  0.00           C+0
HETATM  115  O   UNK     0      -2.397  -2.394  -3.897  0.00  0.00           O+0
HETATM  116  N   UNK     0      -4.667  -2.517  -3.952  0.00  0.00           N+0
HETATM  117  C   UNK     0      -5.775  -2.404  -3.041  0.00  0.00           C+0
HETATM  118  C   UNK     0      -7.086  -2.531  -3.727  0.00  0.00           C+0
HETATM  119  O   UNK     0      -7.920  -3.318  -3.209  0.00  0.00           O+0
HETATM  120  N   UNK     0      -7.445  -1.829  -4.911  0.00  0.00           N+0
HETATM  121  C   UNK     0      -7.178  -0.429  -5.159  0.00  0.00           C+0
HETATM  122  C   UNK     0      -7.189  -0.230  -6.672  0.00  0.00           C+0
HETATM  123  C   UNK     0      -6.164  -1.050  -7.354  0.00  0.00           C+0
HETATM  124  N   UNK     0      -6.471  -2.244  -8.053  0.00  0.00           N+0
HETATM  125  O   UNK     0      -4.970  -0.675  -7.314  0.00  0.00           O+0
HETATM  126  C   UNK     0      -8.319   0.337  -4.590  0.00  0.00           C+0
HETATM  127  O   UNK     0      -9.465   0.131  -5.122  0.00  0.00           O+0
HETATM  128  N   UNK     0      -8.250   1.256  -3.532  0.00  0.00           N+0
HETATM  129  C   UNK     0      -0.928  -0.797   1.843  0.00  0.00           C+0
HETATM  130  O   UNK     0      -1.378  -1.238   0.717  0.00  0.00           O+0
HETATM  131  N   UNK     0       0.369  -0.302   1.898  0.00  0.00           N+0
HETATM  132  C   UNK     0       0.834   1.018   2.282  0.00  0.00           C+0
HETATM  133  C   UNK     0       2.288   1.238   1.890  0.00  0.00           C+0
HETATM  134  S   UNK     0       3.111  -0.381   1.999  0.00  0.00           S+0
HETATM  135  C   UNK     0       3.602  -0.983   0.363  0.00  0.00           C+0
HETATM  136  C   UNK     0       3.881   0.189  -0.522  0.00  0.00           C+0
HETATM  137  C   UNK     0      -0.041   2.105   1.820  0.00  0.00           C+0
HETATM  138  O   UNK     0      -1.067   2.326   2.571  0.00  0.00           O+0
HETATM  139  N   UNK     0       0.078   2.921   0.696  0.00  0.00           N+0
HETATM  140  H   UNK     0       1.627  -6.913   1.435  0.00  0.00           H+0
HETATM  141  H   UNK     0       3.023  -6.747   0.265  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.045  -5.319   0.728  0.00  0.00           H+0
HETATM  143  H   UNK     0       0.113  -7.010  -0.156  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.721  -8.547  -1.650  0.00  0.00           H+0
HETATM  145  H   UNK     0       2.329  -8.345  -0.899  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.954  -7.494  -2.419  0.00  0.00           H+0
HETATM  147  H   UNK     0       0.041  -5.851  -2.253  0.00  0.00           H+0
HETATM  148  H   UNK     0       1.827  -5.208  -3.312  0.00  0.00           H+0
HETATM  149  H   UNK     0       5.176  -3.864  -1.843  0.00  0.00           H+0
HETATM  150  H   UNK     0       5.048  -5.856  -2.990  0.00  0.00           H+0
HETATM  151  H   UNK     0       4.192  -6.718  -1.723  0.00  0.00           H+0
HETATM  152  H   UNK     0       7.422  -5.244  -2.696  0.00  0.00           H+0
HETATM  153  H   UNK     0       9.587  -5.913  -1.779  0.00  0.00           H+0
HETATM  154  H   UNK     0       9.690  -7.389   0.178  0.00  0.00           H+0
HETATM  155  H   UNK     0       7.605  -8.191   1.198  0.00  0.00           H+0
HETATM  156  H   UNK     0       5.424  -7.567   0.336  0.00  0.00           H+0
HETATM  157  H   UNK     0       4.900  -5.303   0.615  0.00  0.00           H+0
HETATM  158  H   UNK     0       5.376  -1.949  -0.473  0.00  0.00           H+0
HETATM  159  H   UNK     0       5.447  -2.033   2.512  0.00  0.00           H+0
HETATM  160  H   UNK     0       6.998   0.132  -0.346  0.00  0.00           H+0
HETATM  161  H   UNK     0       9.162  -0.881  -0.309  0.00  0.00           H+0
HETATM  162  H   UNK     0       7.891  -2.125   0.127  0.00  0.00           H+0
HETATM  163  H   UNK     0       7.746  -2.891   2.477  0.00  0.00           H+0
HETATM  164  H   UNK     0       8.847  -3.257   4.580  0.00  0.00           H+0
HETATM  165  H   UNK     0      10.910  -2.045   5.170  0.00  0.00           H+0
HETATM  166  H   UNK     0      11.833  -0.444   3.583  0.00  0.00           H+0
HETATM  167  H   UNK     0      10.672  -0.048   1.374  0.00  0.00           H+0
HETATM  168  H   UNK     0       8.557   0.973   2.116  0.00  0.00           H+0
HETATM  169  H   UNK     0       9.569   1.220  -1.344  0.00  0.00           H+0
HETATM  170  H   UNK     0       9.597   4.261  -0.956  0.00  0.00           H+0
HETATM  171  H   UNK     0      11.002   3.097  -0.921  0.00  0.00           H+0
HETATM  172  H   UNK     0       9.937   4.403  -3.206  0.00  0.00           H+0
HETATM  173  H   UNK     0      10.901   2.905  -3.262  0.00  0.00           H+0
HETATM  174  H   UNK     0       8.259   3.095  -4.082  0.00  0.00           H+0
HETATM  175  H   UNK     0       9.128   1.552  -3.596  0.00  0.00           H+0
HETATM  176  H   UNK     0       6.578   4.249  -0.543  0.00  0.00           H+0
HETATM  177  H   UNK     0       5.866   2.817   0.185  0.00  0.00           H+0
HETATM  178  H   UNK     0       4.099   3.057  -1.795  0.00  0.00           H+0
HETATM  179  H   UNK     0       2.883   6.533   0.012  0.00  0.00           H+0
HETATM  180  H   UNK     0       4.551   7.124   1.553  0.00  0.00           H+0
HETATM  181  H   UNK     0       5.726   5.940   0.942  0.00  0.00           H+0
HETATM  182  H   UNK     0       3.846   9.081   0.403  0.00  0.00           H+0
HETATM  183  H   UNK     0       4.350  10.747  -1.309  0.00  0.00           H+0
HETATM  184  H   UNK     0       5.933  10.267  -3.097  0.00  0.00           H+0
HETATM  185  H   UNK     0       7.027   8.115  -3.183  0.00  0.00           H+0
HETATM  186  H   UNK     0       6.588   6.414  -1.524  0.00  0.00           H+0
HETATM  187  H   UNK     0       3.986   4.536   1.954  0.00  0.00           H+0
HETATM  188  H   UNK     0       1.746   3.410  -0.532  0.00  0.00           H+0
HETATM  189  H   UNK     0       1.073   5.487  -1.150  0.00  0.00           H+0
HETATM  190  H   UNK     0       0.196   5.792   0.460  0.00  0.00           H+0
HETATM  191  H   UNK     0      -1.569   5.247  -0.771  0.00  0.00           H+0
HETATM  192  H   UNK     0      -0.370   5.454  -2.791  0.00  0.00           H+0
HETATM  193  H   UNK     0       0.203   3.763  -2.631  0.00  0.00           H+0
HETATM  194  H   UNK     0      -1.737   3.098  -3.653  0.00  0.00           H+0
HETATM  195  H   UNK     0      -2.565   3.475  -2.134  0.00  0.00           H+0
HETATM  196  H   UNK     0      -3.282   5.541  -2.853  0.00  0.00           H+0
HETATM  197  H   UNK     0      -1.936   5.817  -3.982  0.00  0.00           H+0
HETATM  198  H   UNK     0      -3.446   5.282  -5.571  0.00  0.00           H+0
HETATM  199  H   UNK     0      -3.225   3.509  -5.098  0.00  0.00           H+0
HETATM  200  H   UNK     0      -4.899   4.198  -3.184  0.00  0.00           H+0
HETATM  201  H   UNK     0      -4.809   7.864  -4.205  0.00  0.00           H+0
HETATM  202  H   UNK     0      -5.349   3.304  -5.991  0.00  0.00           H+0
HETATM  203  H   UNK     0      -6.326   1.912  -2.931  0.00  0.00           H+0
HETATM  204  H   UNK     0      -8.501   4.037  -2.922  0.00  0.00           H+0
HETATM  205  H   UNK     0      -6.969   4.010  -2.018  0.00  0.00           H+0
HETATM  206  H   UNK     0      -8.831   4.222   0.707  0.00  0.00           H+0
HETATM  207  H   UNK     0      -7.134   3.870   0.348  0.00  0.00           H+0
HETATM  208  H   UNK     0      -8.420   1.404   1.301  0.00  0.00           H+0
HETATM  209  H   UNK     0      -8.963   3.941   2.660  0.00  0.00           H+0
HETATM  210  H   UNK     0      -9.919   2.565   2.464  0.00  0.00           H+0
HETATM  211  H   UNK     0      -5.518   3.128   3.727  0.00  0.00           H+0
HETATM  212  H   UNK     0      -5.976   1.700   5.448  0.00  0.00           H+0
HETATM  213  H   UNK     0      -8.138   0.392   3.705  0.00  0.00           H+0
HETATM  214  H   UNK     0      -8.334   1.672   5.030  0.00  0.00           H+0
HETATM  215  H   UNK     0      -8.899  -0.587   5.795  0.00  0.00           H+0
HETATM  216  H   UNK     0      -7.291  -1.189   5.383  0.00  0.00           H+0
HETATM  217  H   UNK     0      -8.105   1.001   7.387  0.00  0.00           H+0
HETATM  218  H   UNK     0      -6.366   0.613   7.060  0.00  0.00           H+0
HETATM  219  H   UNK     0      -7.195  -0.476   9.049  0.00  0.00           H+0
HETATM  220  H   UNK     0      -6.922  -1.756   7.755  0.00  0.00           H+0
HETATM  221  H   UNK     0      -9.554  -0.579   8.494  0.00  0.00           H+0
HETATM  222  H   UNK     0      -9.222  -1.891   7.386  0.00  0.00           H+0
HETATM  223  H   UNK     0      -4.057  -1.249   5.266  0.00  0.00           H+0
HETATM  224  H   UNK     0      -3.540   1.749   5.041  0.00  0.00           H+0
HETATM  225  H   UNK     0      -2.495   1.636   7.237  0.00  0.00           H+0
HETATM  226  H   UNK     0      -4.245   1.693   7.174  0.00  0.00           H+0
HETATM  227  H   UNK     0      -4.295  -0.779   7.661  0.00  0.00           H+0
HETATM  228  H   UNK     0      -3.635   0.207   8.971  0.00  0.00           H+0
HETATM  229  H   UNK     0      -3.098  -2.505   9.226  0.00  0.00           H+0
HETATM  230  H   UNK     0      -1.357  -2.059   9.648  0.00  0.00           H+0
HETATM  231  H   UNK     0      -0.597  -1.193   4.553  0.00  0.00           H+0
HETATM  232  H   UNK     0      -2.817  -0.239   2.696  0.00  0.00           H+0
HETATM  233  H   UNK     0      -3.530  -2.375   2.728  0.00  0.00           H+0
HETATM  234  H   UNK     0      -2.278  -2.786   4.014  0.00  0.00           H+0
HETATM  235  H   UNK     0      -3.457  -4.727   1.585  0.00  0.00           H+0
HETATM  236  H   UNK     0      -2.001  -5.703   1.857  0.00  0.00           H+0
HETATM  237  H   UNK     0      -2.031  -6.083  -0.370  0.00  0.00           H+0
HETATM  238  H   UNK     0      -1.721  -3.223  -1.056  0.00  0.00           H+0
HETATM  239  H   UNK     0      -4.913  -5.462  -2.410  0.00  0.00           H+0
HETATM  240  H   UNK     0      -2.145  -4.639  -2.947  0.00  0.00           H+0
HETATM  241  H   UNK     0      -2.851  -5.270  -5.312  0.00  0.00           H+0
HETATM  242  H   UNK     0      -5.045  -5.692  -5.636  0.00  0.00           H+0
HETATM  243  H   UNK     0      -1.122  -7.234  -4.237  0.00  0.00           H+0
HETATM  244  H   UNK     0      -4.835  -2.063  -4.905  0.00  0.00           H+0
HETATM  245  H   UNK     0      -5.799  -1.411  -2.537  0.00  0.00           H+0
HETATM  246  H   UNK     0      -5.691  -3.232  -2.317  0.00  0.00           H+0
HETATM  247  H   UNK     0      -7.939  -2.360  -5.659  0.00  0.00           H+0
HETATM  248  H   UNK     0      -6.217  -0.085  -4.722  0.00  0.00           H+0
HETATM  249  H   UNK     0      -7.126   0.840  -6.961  0.00  0.00           H+0
HETATM  250  H   UNK     0      -8.203  -0.586  -7.011  0.00  0.00           H+0
HETATM  251  H   UNK     0      -7.072  -2.212  -8.926  0.00  0.00           H+0
HETATM  252  H   UNK     0      -6.143  -3.189  -7.770  0.00  0.00           H+0
HETATM  253  H   UNK     0      -8.972   1.217  -2.752  0.00  0.00           H+0
HETATM  254  H   UNK     0       1.159  -0.971   1.621  0.00  0.00           H+0
HETATM  255  H   UNK     0       0.854   1.048   3.413  0.00  0.00           H+0
HETATM  256  H   UNK     0       2.407   1.561   0.851  0.00  0.00           H+0
HETATM  257  H   UNK     0       2.789   1.888   2.641  0.00  0.00           H+0
HETATM  258  H   UNK     0       2.799  -1.584  -0.113  0.00  0.00           H+0
HETATM  259  H   UNK     0       4.309   1.048   0.007  0.00  0.00           H+0
HETATM  260  H   UNK     0       4.459  -0.160  -1.394  0.00  0.00           H+0
HETATM  261  H   UNK     0       2.888   0.523  -0.941  0.00  0.00           H+0
HETATM  262  H   UNK     0      -0.726   2.886  -0.027  0.00  0.00           H+0
CONECT    1    2  140  141  142                                             
CONECT    2    1    3    4  143                                             
CONECT    3    2  144  145  146                                             
CONECT    4    2    5  103  147                                             
CONECT    5    4    6  148                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16  149                                             
CONECT    9    8   10  150  151                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12  152                                                  
CONECT   12   11   13  153                                                  
CONECT   13   12   14  154                                                  
CONECT   14   13   15  155                                                  
CONECT   15   14   10  156                                                  
CONECT   16    8   17  157                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20  135  158                                             
CONECT   20   19   21  159                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31  160                                             
CONECT   24   23   25  161  162                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27  163                                                  
CONECT   27   26   28  164                                                  
CONECT   28   27   29  165                                                  
CONECT   29   28   30  166                                                  
CONECT   30   29   25  167                                                  
CONECT   31   23   32  168                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38  169                                             
CONECT   35   34   36  170  171                                             
CONECT   36   35   37  172  173                                             
CONECT   37   36   38  174  175                                             
CONECT   38   37   39   34                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  176  177                                             
CONECT   42   41   43  178                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53  179                                             
CONECT   46   45   47  180  181                                             
CONECT   47   46   48   52                                                  
CONECT   48   47   49  182                                                  
CONECT   49   48   50  183                                                  
CONECT   50   49   51  184                                                  
CONECT   51   50   52  185                                                  
CONECT   52   51   47  186                                                  
CONECT   53   45   54  187                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  139  188                                             
CONECT   57   56   58  189  190                                             
CONECT   58   57   59  191                                                  
CONECT   59   58   60  192  193                                             
CONECT   60   59   61  194  195                                             
CONECT   61   60   62  196  197                                             
CONECT   62   61   63  198  199                                             
CONECT   63   62   64   67  200                                             
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64  201                                                       
CONECT   67   63   68  202                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71  128  203                                             
CONECT   71   70   72  204  205                                             
CONECT   72   71   73                                                       
CONECT   73   72   74  206  207                                             
CONECT   74   73   75   76  208                                             
CONECT   75   74  209  210                                                  
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79  211                                                  
CONECT   79   78   80   85  212                                             
CONECT   80   79   81  213  214                                             
CONECT   81   80   82  215  216                                             
CONECT   82   81   83  217  218                                             
CONECT   83   82   84  219  220                                             
CONECT   84   83  221  222                                                  
CONECT   85   79   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88  223                                                  
CONECT   88   87   89   94  224                                             
CONECT   89   88   90  225  226                                             
CONECT   90   89   91  227  228                                             
CONECT   91   90   92   93                                                  
CONECT   92   91  229  230                                                  
CONECT   93   91                                                            
CONECT   94   88   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   97  231                                                  
CONECT   97   96   98  129  232                                             
CONECT   98   97   99  233  234                                             
CONECT   99   98  100                                                       
CONECT  100   99  101  235  236                                             
CONECT  101  100  102  105  237                                             
CONECT  102  101  103  238                                                  
CONECT  103  102  104    4                                                  
CONECT  104  103                                                            
CONECT  105  101  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105  108  239                                                  
CONECT  108  107  109  114  240                                             
CONECT  109  108  110  111  241                                             
CONECT  110  109  242                                                       
CONECT  111  109  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  243                                                       
CONECT  114  108  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117  244                                                  
CONECT  117  116  118  245  246                                             
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118  121  247                                                  
CONECT  121  120  122  126  248                                             
CONECT  122  121  123  249  250                                             
CONECT  123  122  124  125                                                  
CONECT  124  123  251  252                                                  
CONECT  125  123                                                            
CONECT  126  121  127  128                                                  
CONECT  127  126                                                            
CONECT  128  126   70  253                                                  
CONECT  129   97  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129  132  254                                                  
CONECT  132  131  133  137  255                                             
CONECT  133  132  134  256  257                                             
CONECT  134  133  135                                                       
CONECT  135  134  136   19  258                                             
CONECT  136  135  259  260  261                                             
CONECT  137  132  138  139                                                  
CONECT  138  137                                                            
CONECT  139  137   56  262                                                  
CONECT  140    1                                                            
CONECT  141    1                                                            
CONECT  142    1                                                            
CONECT  143    2                                                            
CONECT  144    3                                                            
CONECT  145    3                                                            
CONECT  146    3                                                            
CONECT  147    4                                                            
CONECT  148    5                                                            
CONECT  149    8                                                            
CONECT  150    9                                                            
CONECT  151    9                                                            
CONECT  152   11                                                            
CONECT  153   12                                                            
CONECT  154   13                                                            
CONECT  155   14                                                            
CONECT  156   15                                                            
CONECT  157   16                                                            
CONECT  158   19                                                            
CONECT  159   20                                                            
CONECT  160   23                                                            
CONECT  161   24                                                            
CONECT  162   24                                                            
CONECT  163   26                                                            
CONECT  164   27                                                            
CONECT  165   28                                                            
CONECT  166   29                                                            
CONECT  167   30                                                            
CONECT  168   31                                                            
CONECT  169   34                                                            
CONECT  170   35                                                            
CONECT  171   35                                                            
CONECT  172   36                                                            
CONECT  173   36                                                            
CONECT  174   37                                                            
CONECT  175   37                                                            
CONECT  176   41                                                            
CONECT  177   41                                                            
CONECT  178   42                                                            
CONECT  179   45                                                            
CONECT  180   46                                                            
CONECT  181   46                                                            
CONECT  182   48                                                            
CONECT  183   49                                                            
CONECT  184   50                                                            
CONECT  185   51                                                            
CONECT  186   52                                                            
CONECT  187   53                                                            
CONECT  188   56                                                            
CONECT  189   57                                                            
CONECT  190   57                                                            
CONECT  191   58                                                            
CONECT  192   59                                                            
CONECT  193   59                                                            
CONECT  194   60                                                            
CONECT  195   60                                                            
CONECT  196   61                                                            
CONECT  197   61                                                            
CONECT  198   62                                                            
CONECT  199   62                                                            
CONECT  200   63                                                            
CONECT  201   66                                                            
CONECT  202   67                                                            
CONECT  203   70                                                            
CONECT  204   71                                                            
CONECT  205   71                                                            
CONECT  206   73                                                            
CONECT  207   73                                                            
CONECT  208   74                                                            
CONECT  209   75                                                            
CONECT  210   75                                                            
CONECT  211   78                                                            
CONECT  212   79                                                            
CONECT  213   80                                                            
CONECT  214   80                                                            
CONECT  215   81                                                            
CONECT  216   81                                                            
CONECT  217   82                                                            
CONECT  218   82                                                            
CONECT  219   83                                                            
CONECT  220   83                                                            
CONECT  221   84                                                            
CONECT  222   84                                                            
CONECT  223   87                                                            
CONECT  224   88                                                            
CONECT  225   89                                                            
CONECT  226   89                                                            
CONECT  227   90                                                            
CONECT  228   90                                                            
CONECT  229   92                                                            
CONECT  230   92                                                            
CONECT  231   96                                                            
CONECT  232   97                                                            
CONECT  233   98                                                            
CONECT  234   98                                                            
CONECT  235  100                                                            
CONECT  236  100                                                            
CONECT  237  101                                                            
CONECT  238  102                                                            
CONECT  239  107                                                            
CONECT  240  108                                                            
CONECT  241  109                                                            
CONECT  242  110                                                            
CONECT  243  113                                                            
CONECT  244  116                                                            
CONECT  245  117                                                            
CONECT  246  117                                                            
CONECT  247  120                                                            
CONECT  248  121                                                            
CONECT  249  122                                                            
CONECT  250  122                                                            
CONECT  251  124                                                            
CONECT  252  124                                                            
CONECT  253  128                                                            
CONECT  254  131                                                            
CONECT  255  132                                                            
CONECT  256  133                                                            
CONECT  257  133                                                            
CONECT  258  135                                                            
CONECT  259  136                                                            
CONECT  260  136                                                            
CONECT  261  136                                                            
CONECT  262  139                                                            
MASTER        0    0    0    0    0    0    0    0  262    0  538    0
END

RDKit          3D

262269  0  0  0  0  0  0  0  0999 V2000
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M  END

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Value

Source

(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-Amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-70-methyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3,.3,.0,]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylate

Generator

Duramycin

MeSH

Chemical Formula

C₈₈H₁₂₃N₂₃O₂₅S₃

Average Mass

1999.2700 Da

Monoisotopic Mass

1997.82226 Da

IUPAC Name

(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid

Traditional Name

(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-25-isopropyl-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)[C@H]4CSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CSC[C@H](NC1=O)C(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N4)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3)C(O)=O

InChI Identifier

InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1

InChI Key

BPIFGBWRBGTMHX-CREJVHTASA-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 cinnamoneus	LOTUS Database	35616633
Streptomyces griseoverticillatus	NPAtlas	2272918

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Hydroxy acid
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Secondary amine
Thioether
Carboxylic acid derivative
Dialkylthioether
Organoheterocyclic compound
Azacycle
Secondary aliphatic amine
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organooxygen compound
Primary amine
Amine
Primary aliphatic amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-15	ChemAxon
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	760.09 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	495.91 m³·mol⁻¹	ChemAxon
Polarizability	204.48 Å³	ChemAxon
Number of Rings	8	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

NPA028482

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28296173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92043271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayashi F, Nagashima K, Terui Y, Kawamura Y, Matsumoto K, Itazaki H: The structure of PA48009: the revised structure of duramycin. J Antibiot (Tokyo). 1990 Nov;43(11):1421-30. doi: 10.7164/antibiotics.43.1421. [PubMed:2272918 ]

Showing NP-Card for PA48009 (NP0010913)

MOL for NP0010913 (PA48009)

3D MOL for NP0010913 (PA48009)

3D SDF for NP0010913 (PA48009)

3D-SDF for NP0010913 (PA48009)

PDB for NP0010913 (PA48009)

3D PDB for NP0010913 (PA48009)

SMILES for NP0010913 (PA48009)

INCHI for NP0010913 (PA48009)

Structure for NP0010913 (PA48009)

3D Structure for NP0010913 (PA48009)