Np mrd loader

Showing NP-Card for Radamycin (NP0004205)

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Record Information
Version2.0
Created at2020-12-09 01:41:45 UTC
Updated at2021-07-15 16:48:32 UTC
NP-MRD IDNP0004205
Secondary Accession NumbersNone
Natural Product Identification
Common NameRadamycin
Provided ByNPAtlasNPAtlas Logo
Description Radamycin is found in Streptomyces and Streptomyces globisporus. Radamycin was first documented in 2002 (PMID: 12061546). Based on a literature review very few articles have been published on 2-{[12,15,22,29,36,39-hexahydroxy-20,24,31,44-tetramethyl-38,41-dimethylidene-14-(propan-2-yl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004205 (Radamycin)


  Mrv1652307012117513D          

124130  0  0  0  0            999 V2000
  -11.4190    0.5758    2.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6667   -0.0320    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.0564    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432   -0.4255   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2888   -0.8496   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772   -0.4348   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -0.7049   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514   -0.1205   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958    0.1858    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460    0.4559    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.2448    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.5600    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.7115    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.0424    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    0.6397    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.7954    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    1.7070   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5982   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    3.6761   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    3.3679   -2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.1763   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.4810   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    4.8403   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    5.7079    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    5.2188   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.5337   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    5.1619   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7702    3.7246    2.9613 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    3.9003    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8854    3.0798   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    3.2797   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    2.3054   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    2.4757   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966    1.2824   -1.8505 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    0.6264   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.3555   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   -0.4378    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6148   -0.0939    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406   -0.7030    1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.0089    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004205 (Radamycin)

     RDKit          3D

124130  0  0  0  0  0  0  0  0999 V2000
  -11.4190    0.5758    2.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6667   -0.0320    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.0564    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432   -0.4255   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2888   -0.8496   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772   -0.4348   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -0.7049   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514   -0.1205   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958    0.1858    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460    0.4559    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.2448    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.5600    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.7115    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.0424    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    0.6397    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.7954    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    1.7070   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5982   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    3.6761   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    3.3679   -2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.1763   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.4810   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    4.8403   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    5.7079    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    5.2188   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.5337   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    5.1619   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    3.0947   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    2.4152   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.3670    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.7203    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.7334    2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1862    3.1452    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    3.7246    2.9613 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    3.9003    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    3.5260    1.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    4.3641    0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9436    4.0916    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    3.6407   -1.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    3.0798   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    3.2797   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    2.3054   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    2.4757   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966    1.2824   -1.8505 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    0.6264   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.3555   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   -0.4378    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6148   -0.0939    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406   -0.7030    1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.0089    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182   -2.4130    2.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -2.9850    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -2.6409   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -3.8098   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -4.6784   -0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -4.2704    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179   -4.9624    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -3.6001   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -4.4186   -1.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -4.6855   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -5.5746   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -3.5598   -1.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -4.1212   -0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6681   -1.3616   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8517   -1.0528    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004205 (Radamycin)


  Mrv1652307012117513D          

124130  0  0  0  0            999 V2000
  -11.4190    0.5758    2.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6667   -0.0320    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.0564    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432   -0.4255   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2888   -0.8496   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772   -0.4348   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -0.7049   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514   -0.1205   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958    0.1858    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460    0.4559    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.2448    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.5600    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.7115    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.0424    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    0.6397    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.7954    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    1.7070   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5982   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    3.6761   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    3.3679   -2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.1763   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.4810   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    4.8403   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    5.7079    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    5.2188   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.5337   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    5.1619   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    3.0947   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    2.4152   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.3670    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.7203    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.7334    2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    3.1351    2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    3.1452    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    3.7246    2.9613 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    3.9003    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    3.5260    1.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    4.3641    0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9436    4.0916    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    3.6407   -1.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    3.0798   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    3.2797   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    2.3054   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    2.4757   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966    1.2824   -1.8505 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    0.6264   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.3555   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   -0.4378    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6148   -0.0939    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406   -0.7030    1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.0089    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182   -2.4130    2.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -2.9850    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -2.6409   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -3.8098   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -4.6784   -0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -4.2704    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179   -4.9624    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -3.6001   -1.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6330   -4.4186   -1.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -4.6855   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -5.5746   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -3.5598   -1.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -4.1212   -0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3784   -5.3425   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -4.4891    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -2.3381   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -1.8118    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.7529    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.2918    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -1.2594    2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.6189    3.0582 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.4531    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.8623    0.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8540   -0.6684    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4159   -1.3445   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7517   -0.5387    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4356    0.9407    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0889    0.6562    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5257   -0.9414   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0248   -0.7392   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9339   -1.2724    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    1.6448   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.0359   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    0.4430   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    6.2080    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0512    6.2512   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    2.9628   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    1.3428   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.4928    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    2.8223    4.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.4491    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141    4.9264    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213    4.1779   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    3.1830    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    3.4917   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    3.1874   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   -1.3616   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8517   -1.0528    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.2863    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.6332    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041    0.1093    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -4.8547    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095   -6.0439    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7549   -4.4659    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4214   -2.5571   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -4.9668   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5433   -4.0126    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -5.5506    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.7548   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -1.5850    3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3581   -2.4609   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9210   -0.8945   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C3=NC(=C(O3)C([H])([H])[H])C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C3=NC(=C(O3)C([H])([H])[H])C2=N1)C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H47N15O11S3/c1-17(2)32-43(71)50-13-31-61-34(25(10)73-31)44(72)56-23(8)47-59-29(15-76-47)41(69)55-22(7)46-58-28(14-75-46)40(68)53-20(5)38(66)54-21(6)45-63-33(24(9)74-45)35-26(48-60-30(16-77-48)42(70)62-32)11-12-27(57-35)39(67)52-19(4)37(65)51-18(3)36(49)64/h11-12,14-17,22-23,32H,3-6,13H2,1-2,7-10H3,(H2,49,64)(H,50,71)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,69)(H,56,72)(H,62,70)/t22-,23-,32-/m1/s1

> <INCHI_KEY>
NDNYFEHDYFDAPS-UHFFFAOYSA-N

> <FORMULA>
C48H47N15O11S3

> <MOLECULAR_WEIGHT>
1106.18

> <EXACT_MASS>
1105.274160915

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
112.27673894891635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-{[(14R,24R,31R)-20,24,31,44-tetramethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-14-(propan-2-yl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
0.024015251000001014

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.069004157443416

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.573377008592358

> <JCHEM_POLAR_SURFACE_AREA>
379.5099999999999

> <JCHEM_REFRACTIVITY>
286.9004000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-{[(14R,24R,31R)-14-isopropyl-20,24,31,44-tetramethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004205 (Radamycin)

     RDKit          3D

124130  0  0  0  0  0  0  0  0999 V2000
  -11.4190    0.5758    2.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6667   -0.0320    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.0564    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432   -0.4255   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2888   -0.8496   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772   -0.4348   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -0.7049   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514   -0.1205   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958    0.1858    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460    0.4559    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.2448    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.5600    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.7115    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.0424    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    0.6397    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.7954    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    1.7070   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5982   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    3.6761   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    3.3679   -2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.1763   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.4810   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    4.8403   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    5.7079    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    5.2188   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.5337   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004205 (Radamycin)

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     -11.419   0.576   2.573  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.667  -0.032   1.327  0.00  0.00           C+0
HETATM    3  N   UNK     0     -10.443   0.056   0.505  0.00  0.00           N+0
HETATM    4  C   UNK     0     -10.443  -0.426  -0.745  0.00  0.00           C+0
HETATM    5  O   UNK     0     -11.289  -0.850  -1.373  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.877  -0.435  -1.595  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.461  -0.705  -2.562  0.00  0.00           C+0
HETATM    8  N   UNK     0      -8.151  -0.121  -0.489  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.596   0.186   0.651  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.046   0.456   1.833  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.071   0.245   0.757  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.639  -0.560   1.851  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.291  -0.712   2.051  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.332  -0.042   1.147  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.813   0.640   0.230  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.215   0.795   0.016  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.141   1.707  -0.674  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.382   2.598  -0.070  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.219   3.676  -0.966  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.857   3.368  -2.074  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.422   2.176  -1.894  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.239   1.481  -2.936  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.462   4.840  -0.483  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.348   5.708   0.243  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.148   5.219  -0.600  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.995   4.534  -1.043  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.991   5.162  -1.563  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.168   3.095  -0.958  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.616   2.415  -1.964  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.901   2.367   0.255  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.292   2.720   1.537  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.357   2.733   2.466  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.626   3.135   2.007  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.186   3.145   3.262  0.00  0.00           C+0
HETATM   35  S   UNK     0       4.770   3.725   2.961  0.00  0.00           S+0
HETATM   36  C   UNK     0       4.619   3.900   1.266  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.407   3.526   1.024  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.544   4.364   0.122  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.944   4.092   0.505  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.068   3.641  -1.022  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.885   3.080  -2.065  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.520   3.280  -3.249  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.117   2.305  -1.841  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.266   2.476  -2.530  0.00  0.00           C+0
HETATM   45  S   UNK     0       9.297   1.282  -1.851  0.00  0.00           S+0
HETATM   46  C   UNK     0       8.146   0.626  -0.705  0.00  0.00           C+0
HETATM   47  N   UNK     0       7.096   1.355  -0.925  0.00  0.00           N+0
HETATM   48  C   UNK     0       8.363  -0.438   0.262  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.615  -0.094   1.145  0.00  0.00           C+0
HETATM   50  N   UNK     0       7.341  -0.703   1.230  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.916  -2.009   1.621  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.018  -2.413   2.797  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.317  -2.985   0.680  0.00  0.00           C+0
HETATM   54  N   UNK     0       5.228  -2.641  -0.024  0.00  0.00           N+0
HETATM   55  C   UNK     0       4.945  -3.810  -0.803  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.798  -4.678  -0.529  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.663  -4.270   0.361  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.818  -4.962   0.965  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.697  -3.600  -1.677  0.00  0.00           C+0
HETATM   60  N   UNK     0       2.633  -4.419  -1.147  0.00  0.00           N+0
HETATM   61  C   UNK     0       1.335  -4.686  -1.650  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.913  -5.575  -2.266  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.247  -3.560  -1.265  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.623  -4.121  -0.262  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.378  -5.343  -0.678  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.044  -4.489   1.056  0.00  0.00           C+0
HETATM   67  N   UNK     0       0.893  -2.338  -1.017  0.00  0.00           N+0
HETATM   68  C   UNK     0       1.222  -1.812   0.297  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.357  -1.753   0.694  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.108  -1.292   1.185  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.273  -1.259   2.614  0.00  0.00           C+0
HETATM   72  S   UNK     0      -1.242  -0.619   3.058  0.00  0.00           S+0
HETATM   73  C   UNK     0      -1.940  -0.453   1.527  0.00  0.00           C+0
HETATM   74  N   UNK     0      -1.014  -0.862   0.754  0.00  0.00           N+0
HETATM   75  C   UNK     0     -12.854  -0.668   0.996  0.00  0.00           C+0
HETATM   76  N   UNK     0     -13.416  -1.345  -0.008  0.00  0.00           N+0
HETATM   77  O   UNK     0     -13.752  -0.539   2.074  0.00  0.00           O+0
HETATM   78  H   UNK     0     -10.436   0.941   2.604  0.00  0.00           H+0
HETATM   79  H   UNK     0     -12.089   0.656   3.289  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.735   0.605   0.972  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.526  -0.941  -3.660  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.025  -0.739  -3.099  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.994  -0.064  -1.229  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.344  -1.000   2.508  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.934  -1.272   2.893  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.354   1.645  -2.688  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.152   2.036  -3.895  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.021   0.443  -3.089  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.919   6.208   0.676  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.218   5.599  -0.829  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.051   6.251  -0.324  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.883   2.963  -2.909  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.755   1.343  -1.999  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.314   1.493   0.120  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.698   2.822   4.207  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.361   5.449   0.034  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.214   4.926   1.222  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.621   4.178  -0.336  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.041   3.183   1.156  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.024   3.492  -1.109  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.556   3.187  -3.351  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.668  -1.362  -0.333  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.852  -1.053   1.669  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.428   0.286   0.488  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.245   0.633   1.875  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.904   0.109   1.662  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.799  -4.855   2.089  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.910  -6.044   0.660  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.755  -4.466   0.636  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.030  -3.817  -2.666  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.421  -2.557  -1.618  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.899  -4.967  -0.222  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.278  -3.498  -2.261  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.488  -3.393  -0.027  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.305  -5.070  -1.279  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.868  -6.115  -1.231  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.776  -5.894   0.255  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.096  -4.154   1.050  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.543  -4.013   1.902  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.044  -5.551   1.258  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.215  -1.755  -1.816  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.133  -1.585   3.213  0.00  0.00           H+0
HETATM  123  H   UNK     0     -13.358  -2.461  -0.077  0.00  0.00           H+0
HETATM  124  H   UNK     0     -13.921  -0.895  -0.796  0.00  0.00           H+0
CONECT    1    2   78   79                                                  
CONECT    2    1    3   75                                                  
CONECT    3    2    4   80                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   81   82                                                  
CONECT    8    6    9   83                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   84                                                  
CONECT   13   12   14   85                                                  
CONECT   14   13   15   73                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   17                                                  
CONECT   22   21   86   87   88                                             
CONECT   23   19   24   25                                                  
CONECT   24   23   89   90                                                  
CONECT   25   23   26   91                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   92   93                                                  
CONECT   30   28   31   94                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   95                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   33                                                       
CONECT   38   36   39   40   96                                             
CONECT   39   38   97   98   99                                             
CONECT   40   38   41  100                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45  101                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   43                                                       
CONECT   48   46   49   50  102                                             
CONECT   49   48  103  104  105                                             
CONECT   50   48   51  106                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   53                                                  
CONECT   58   57  107  108  109                                             
CONECT   59   55   60  110  111                                             
CONECT   60   59   61  112                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   67  113                                             
CONECT   64   63   65   66  114                                             
CONECT   65   64  115  116  117                                             
CONECT   66   64  118  119  120                                             
CONECT   67   63   68  121                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   74                                                  
CONECT   71   70   72  122                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   14                                                  
CONECT   74   73   70                                                       
CONECT   75    2   76   77                                                  
CONECT   76   75  123  124                                                  
CONECT   77   75                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    3                                                            
CONECT   81    7                                                            
CONECT   82    7                                                            
CONECT   83    8                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   34                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   44                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   58                                                            
CONECT  108   58                                                            
CONECT  109   58                                                            
CONECT  110   59                                                            
CONECT  111   59                                                            
CONECT  112   60                                                            
CONECT  113   63                                                            
CONECT  114   64                                                            
CONECT  115   65                                                            
CONECT  116   65                                                            
CONECT  117   65                                                            
CONECT  118   66                                                            
CONECT  119   66                                                            
CONECT  120   66                                                            
CONECT  121   67                                                            
CONECT  122   71                                                            
CONECT  123   76                                                            
CONECT  124   76                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  260    0
END
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3D PDB for NP0004205 (Radamycin)

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SMILES for NP0004205 (Radamycin)
[H]N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C3=NC(=C(O3)C([H])([H])[H])C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C3=NC(=C(O3)C([H])([H])[H])C2=N1)C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0004205 (Radamycin)
InChI=1S/C48H47N15O11S3/c1-17(2)32-43(71)50-13-31-61-34(25(10)73-31)44(72)56-23(8)47-59-29(15-76-47)41(69)55-22(7)46-58-28(14-75-46)40(68)53-20(5)38(66)54-21(6)45-63-33(24(9)74-45)35-26(48-60-30(16-77-48)42(70)62-32)11-12-27(57-35)39(67)52-19(4)37(65)51-18(3)36(49)64/h11-12,14-17,22-23,32H,3-6,13H2,1-2,7-10H3,(H2,49,64)(H,50,71)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,69)(H,56,72)(H,62,70)/t22-,23-,32-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-{[12,15,22,29,36,39-hexahydroxy-20,24,31,44-tetramethyl-38,41-dimethylidene-14-(propan-2-yl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidateGenerator
2-{[12,15,22,29,36,39-hexahydroxy-20,24,31,44-tetramethyl-38,41-dimethylidene-14-(propan-2-yl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidateGenerator
Chemical FormulaC48H47N15O11S3
Average Mass1106.1800 Da
Monoisotopic Mass1105.27416 Da
IUPAC NameN-(1-carbamoyleth-1-en-1-yl)-2-{[(14R,24R,31R)-20,24,31,44-tetramethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-14-(propan-2-yl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide
Traditional NameN-(1-carbamoyleth-1-en-1-yl)-2-{[(14R,24R,31R)-14-isopropyl-20,24,31,44-tetramethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide
CAS Registry NumberNot Available
SMILES
CC(C)C1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C2=C(C)OC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=C(C)OC(CNC1=O)=N2
InChI Identifier
InChI=1S/C48H47N15O11S3/c1-17(2)32-43(71)50-13-31-61-34(25(10)73-31)44(72)56-23(8)47-59-29(15-76-47)41(69)55-22(7)46-58-28(14-75-46)40(68)53-20(5)38(66)54-21(6)45-63-33(24(9)74-45)35-26(48-60-30(16-77-48)42(70)62-32)11-12-27(57-35)39(67)52-19(4)37(65)51-18(3)36(49)64/h11-12,14-17,22-23,32H,3-6,13H2,1-2,7-10H3,(H2,49,64)(H,50,71)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,69)(H,56,72)(H,62,70)
InChI KeyNDNYFEHDYFDAPS-UHFFFAOYSA-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
StreptomycesNPAtlas
Streptomyces globisporusLOTUS Database
Species Where Detected
Species NameSourceReference
Streptomyces sp. RSP9KNApSAcK Database
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
logP3.7ALOGPS
logP0.024ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area379.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity286.9 m³·mol⁻¹ChemAxon
Polarizability112.28 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA009696  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17298437  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136675826  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gonzalez Holgado G, Castro Rodriguez J, Canedo Hernandez LM, Diaz M, Fernandez-Abalos JM, Trujillano I, Santamaria RI: Radamycin, a novel thiopeptide produced by streptomyces sp. RSP9. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo). 2002 Apr;55(4):383-90. doi: 10.7164/antibiotics.55.383. [PubMed:12061546  ]