Np mrd loader

Showing NP-Card for Muraymycin D2 (NP0004320)

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Record Information
Version1.0
Created at2020-12-09 01:49:04 UTC
Updated at2021-07-15 16:48:52 UTC
NP-MRD IDNP0004320
Secondary Accession NumbersNone
Natural Product Identification
Common NameMuraymycin D2
Provided ByNPAtlasNPAtlas Logo
Description Muraymycin D2 is found in Streptomyces sp. It was first documented in 2002 (PMID: 12197711). Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004320 (Muraymycin D2)


  Mrv1652307012117523D          

125128  0  0  0  0            999 V2000
    2.8226    2.9829    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.4605    2.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    3.5974    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.2171    1.6814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8742   -0.0186    2.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2895   -0.0826    2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.4042    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.9973    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.2777    1.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3134    0.7136    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673   -0.1987   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.3797   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    0.1853   -1.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -0.8177   -2.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9025   -0.4416   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    0.6049   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8568   -1.2436   -3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -0.9647   -3.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657   -1.3871   -4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459   -2.0543   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    0.9659    2.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8671    0.5046    3.8541 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8731    1.1135    4.8765 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7956    2.5611    4.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    3.1691    3.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    4.5940    3.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.4320    2.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.2251    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.8752    0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.6624    1.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -2.8286    1.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9357   -3.1372    1.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9915   -2.1058    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5698   -1.6610    0.8153 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9080   -0.8980   -0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6468    0.7808    1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9380    0.1768   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.4907   -1.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7365    2.3862   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744    3.4486   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6773    3.3308    0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6147    4.4381    0.5896 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2200    3.3632   -1.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3914    3.9635   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626    1.8747   -1.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0765    1.6430   -3.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -1.8308   -1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8803   -2.7247   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -3.5371   -1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9724   -3.6511   -1.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088   -2.6552   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745   -2.7076    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3487   -3.8696    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8046    3.9464    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0868    1.0258    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3999   -1.7972   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036   -1.3089   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2211   -2.7360   -3.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8848    0.8925    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5397    0.7928    5.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7548    2.9517    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004320 (Muraymycin D2)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    2.8226    2.9829    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.4605    2.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    3.5974    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.2171    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.0186    2.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2895   -0.0826    2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.4042    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.9973    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.2777    1.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3134    0.7136    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673   -0.1987   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7101    0.1853   -1.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -0.8177   -2.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9025   -0.4416   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    0.6049   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8568   -1.2436   -3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8459   -2.0543   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8731    1.1135    4.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4561    3.1691    3.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1166    2.4320    2.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.2251    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004320 (Muraymycin D2)


  Mrv1652307012117523D          

125128  0  0  0  0            999 V2000
    2.8226    2.9829    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.4605    2.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    3.5974    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.2171    1.6814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8742   -0.0186    2.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2895   -0.0826    2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.4042    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.9973    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.2777    1.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3134    0.7136    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673   -0.1987   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.3797   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    0.1853   -1.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -0.8177   -2.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9025   -0.4416   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    0.6049   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8568   -1.2436   -3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -0.9647   -3.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657   -1.3871   -4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459   -2.0543   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    0.9659    2.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8671    0.5046    3.8541 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8731    1.1135    4.8765 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7956    2.5611    4.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    3.1691    3.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    4.5940    3.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.4320    2.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.2251    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.8752    0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.6624    1.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -2.8286    1.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9357   -3.1372    1.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9915   -2.1058    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5698   -1.6610    0.8153 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9080   -0.8980   -0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354    0.4258    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    0.7808    1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.2638   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.5462   -1.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9380    0.1768   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.4907   -1.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7365    2.3862   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744    3.4486   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6773    3.3308    0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6147    4.4381    0.5896 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2200    3.3632   -1.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3914    3.9635   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626    1.8747   -1.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0765    1.6430   -3.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -1.8308   -1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8803   -2.7247   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -3.5371   -1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9724   -3.6511   -1.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088   -2.6552   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745   -2.7076    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2723   -3.8176    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3487   -3.8696    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030   -4.7885   -0.5357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530   -4.7283   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4621   -5.6744   -2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608   -3.0102   -3.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0235   -3.7571   -4.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287   -1.6012   -3.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8170   -1.0658   -4.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    2.2842    3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    3.9464    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    3.2107    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    2.3125    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    3.9695    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    3.1897    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    4.4112    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    1.0258    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    1.4016    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -0.0446    3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -0.6118    3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.8185    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.6831   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619    1.1493   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999   -1.7972   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036   -1.3089   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743    0.0200   -4.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -1.9341   -5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399   -2.0591   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -0.4828   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034   -1.5382   -5.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2211   -2.7360   -3.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011   -2.5409   -5.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245    0.7968    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.5906    3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.8925    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    0.7050    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.7928    5.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.1813    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    5.1007    4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    2.9517    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.1457    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.7224    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.8454    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -4.0648    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -3.4613    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.2398    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -2.5184    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.3276    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.3745   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    2.2367   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    0.0735   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.6641   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    4.4212   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    3.2733    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2220    2.3690    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5091    5.0100    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973    4.1204    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401    3.7641   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    4.5979   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653    1.4250   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266    1.8967   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -2.2352   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -4.5779   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771   -1.7867   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7712   -1.9170    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5244   -5.6180   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -3.0071   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -4.5397   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -0.9930   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -0.4595   -3.9384 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 63124  1  1  0  0  0
 64125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1

> <INCHI_KEY>
RRTIONDZEJYWBN-VDXVSALRSA-N

> <FORMULA>
C37H61N11O16

> <MOLECULAR_WEIGHT>
915.956

> <EXACT_MASS>
915.429774928

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
91.40884502274298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-9.910003745610847

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.314343448440663

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3374450082846248

> <JCHEM_PKA_STRONGEST_BASIC>
10.653645632263304

> <JCHEM_POLAR_SURFACE_AREA>
420.41

> <JCHEM_REFRACTIVITY>
213.53750000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004320 (Muraymycin D2)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    2.8226    2.9829    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.4605    2.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    3.5974    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.2171    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.0186    2.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2895   -0.0826    2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.4042    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.9973    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.2777    1.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3134    0.7136    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673   -0.1987   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.3797   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    0.1853   -1.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -0.8177   -2.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9025   -0.4416   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    0.6049   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8568   -1.2436   -3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -0.9647   -3.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657   -1.3871   -4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459   -2.0543   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    0.9659    2.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8671    0.5046    3.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    1.1135    4.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.5611    4.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    3.1691    3.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    4.5940    3.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.4320    2.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004320 (Muraymycin D2)

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       2.823   2.983   2.579  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.436   2.461   2.444  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.563   3.597   1.867  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.205   1.217   1.681  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.874  -0.019   2.189  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.289  -0.083   2.198  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.205   0.404   1.257  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.757   0.997   0.210  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.663   0.278   1.378  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.313   0.714   0.109  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.067  -0.199  -0.648  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.177  -1.380  -0.248  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.710   0.185  -1.854  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.478  -0.818  -2.584  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.902  -0.442  -2.553  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.269   0.605  -1.974  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.857  -1.244  -3.166  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.022  -0.965  -3.997  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.566  -1.387  -4.091  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.846  -2.054  -4.675  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.307   0.966   2.511  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.867   0.505   3.854  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.873   1.113   4.877  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.796   2.561   4.746  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.456   3.169   3.680  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.411   4.594   3.658  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.117   2.432   2.493  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.278  -1.225   1.534  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.884  -1.875   0.637  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.003  -1.662   1.932  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.625  -2.829   1.333  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.936  -3.137   1.979  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.991  -2.106   1.981  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.570  -1.661   0.815  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.908  -0.898  -0.118  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.435   0.426   0.409  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.647   0.781   1.581  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.747   1.264  -0.444  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.888  -0.546  -1.300  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.938   0.177  -0.786  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.893   1.491  -1.259  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.737   2.386  -0.213  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.574   3.449  -0.359  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.677   3.331   0.687  0.00  0.00           C+0
HETATM   45  N   UNK     0      -7.615   4.438   0.590  0.00  0.00           N+0
HETATM   46  C   UNK     0      -6.220   3.363  -1.710  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.391   3.963  -2.674  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.163   1.875  -1.974  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.077   1.643  -3.346  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.257  -1.831  -1.962  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.880  -2.725  -1.101  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.725  -3.537  -1.804  0.00  0.00           C+0
HETATM   53  N   UNK     0      -6.972  -3.651  -1.073  0.00  0.00           N+0
HETATM   54  C   UNK     0      -7.309  -2.655  -0.219  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.475  -2.708   0.510  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.272  -3.818   0.324  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.349  -3.870   0.994  0.00  0.00           O+0
HETATM   58  N   UNK     0      -8.903  -4.789  -0.536  0.00  0.00           N+0
HETATM   59  C   UNK     0      -7.753  -4.728  -1.250  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.462  -5.674  -2.044  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.861  -3.010  -3.190  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.024  -3.757  -4.037  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.329  -1.601  -3.039  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.817  -1.066  -4.193  0.00  0.00           O+0
HETATM   65  H   UNK     0       3.399   2.284   3.199  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.805   3.946   3.196  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.301   3.211   1.614  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.048   2.313   3.513  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.099   3.970   0.986  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.436   3.190   1.668  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.529   4.411   2.622  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.087   1.026   1.647  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.505   1.402   0.598  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.538  -0.045   3.305  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.713  -0.612   3.032  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.894  -0.819   1.469  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.183   1.683  -0.167  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.662   1.149  -2.241  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.400  -1.797  -2.065  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.804  -1.309  -2.771  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.174   0.020  -4.500  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.470  -1.934  -5.074  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.340  -2.059  -3.234  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.956  -0.483  -4.136  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.703  -1.538  -5.178  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.221  -2.736  -3.907  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.201  -2.541  -5.451  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.425   0.797   2.473  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.940  -0.591   3.991  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.885   0.893   4.188  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.858   0.705   4.590  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.540   0.793   5.881  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.088   5.181   3.132  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.656   5.101   4.200  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.755   2.952   1.687  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.514  -1.146   2.666  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.044  -3.722   1.594  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.681  -2.845   0.259  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.334  -4.065   1.450  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.716  -3.461   3.055  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.545  -1.240   2.615  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.805  -2.518   2.716  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.568  -1.328   0.975  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.079  -1.375  -0.635  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.586   2.237  -0.226  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.289   0.074  -1.971  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.044   1.664  -1.954  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.064   4.421  -0.167  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.227   3.273   1.701  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.222   2.369   0.449  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.509   5.010   1.459  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.597   4.120   0.512  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.240   3.764  -1.732  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.955   4.598  -3.204  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.065   1.425  -1.507  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.927   1.897  -3.762  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.375  -2.235  -2.481  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.300  -4.578  -1.827  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.677  -1.787  -0.079  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.771  -1.917   1.207  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.524  -5.618  -0.656  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.905  -3.007  -3.569  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.626  -4.540  -3.546  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.162  -0.993  -2.612  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.065  -0.460  -3.938  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   72   73                                             
CONECT    5    4    6   28   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21   76                                             
CONECT   10    9   11   77                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   78                                                  
CONECT   14   13   15   18   79                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   80                                                       
CONECT   18   14   19   20   81                                             
CONECT   19   18   82   83   84                                             
CONECT   20   18   85   86   87                                             
CONECT   21    9   22   27   88                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   93   94                                                  
CONECT   27   25   21   95                                                  
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   96                                                  
CONECT   31   30   32   97   98                                             
CONECT   32   31   33   99  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35  103                                                  
CONECT   35   34   36   39  104                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36  105                                                       
CONECT   39   35   40   50  106                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   48  107                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   46  108                                             
CONECT   44   43   45  109  110                                             
CONECT   45   44  111  112                                                  
CONECT   46   43   47   48  113                                             
CONECT   47   46  114                                                       
CONECT   48   46   49   41  115                                             
CONECT   49   48  116                                                       
CONECT   50   39   51   63  117                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   61  118                                             
CONECT   53   52   54   59                                                  
CONECT   54   53   55  119                                                  
CONECT   55   54   56  120                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  121                                                  
CONECT   59   58   60   53                                                  
CONECT   60   59                                                            
CONECT   61   52   62   63  122                                             
CONECT   62   61  123                                                       
CONECT   63   61   64   50  124                                             
CONECT   64   63  125                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   52                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   58                                                            
CONECT  122   61                                                            
CONECT  123   62                                                            
CONECT  124   63                                                            
CONECT  125   64                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  256    0
END
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3D PDB for NP0004320 (Muraymycin D2)

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SMILES for NP0004320 (Muraymycin D2)
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0004320 (Muraymycin D2)
InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-{N-[(S)-{[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoateGenerator
Chemical FormulaC37H61N11O16
Average Mass915.9560 Da
Monoisotopic Mass915.42977 Da
IUPAC Name(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
Traditional Name(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O
InChI Identifier
InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1
InChI KeyRRTIONDZEJYWBN-VDXVSALRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-9.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.34ChemAxon
pKa (Strongest Basic)10.65ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area420.41 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity213.54 m³·mol⁻¹ChemAxon
Polarizability91.41 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007567  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26337756  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136000717  
PDB ID57M  
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. McDonald LA, Barbieri LR, Carter GT, Lenoy E, Lotvin J, Petersen PJ, Siegel MM, Singh G, Williamson RT: Structures of the muraymycins, novel peptidoglycan biosynthesis inhibitors. J Am Chem Soc. 2002 Sep 4;124(35):10260-1. doi: 10.1021/ja017748h. [PubMed:12197711  ]