NP-MRD: Showing NP-Card for C-1027 chromophore-V (NP0012798)

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Record Information

Version

2.0

Created at

2021-01-05 22:04:30 UTC

Updated at

2021-07-15 17:12:45 UTC

NP-MRD ID

NP0012798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-1027 chromophore-V

Provided By

NPAtlas

Description

C-1027 chromophore-V is found in Streptomyces sp. C-1027 chromophore-V was first documented in 2014 (PMID: 24796308). Based on a literature review very few articles have been published on (3R,4R,14R,19S)-19-amino-22,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1⁹,¹³.0³,¹⁰.0⁴,⁸]Pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-14-yl 3-hydroxy-7-methoxy-2-methylidene-2H-1,4-benzoxazine-5-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

104111  0  0  0  0            999 V2000
    3.5319    5.9564    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    5.0743    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    5.3956    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    4.4764    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    4.8596   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    3.9734   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    4.3186   -2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    5.6001   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862    2.7303   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    2.2751   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.9283   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.2274   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.2725    0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0118    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4167   -2.0025    1.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7859   -3.2098    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -4.4085    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -4.7686   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -5.5977    1.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1550   -6.4190    1.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055   -7.7450    1.3637 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8117   -5.7747    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -5.9021    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -5.1928    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -5.5166   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.3872    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -4.2671    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -3.4547    4.3787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -4.9741    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.6583    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.4429    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5487   -2.1645    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.5511   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -2.1473   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.3083    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.8732    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.2097    2.7681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.3049    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.9690    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.5564    3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.5387    3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.9489    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -1.2157    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3074   -0.0896    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.1092   -0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1634    0.0904   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.3893   -1.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1279    1.3584   -3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.8720   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    2.2930   -2.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0227    3.1734   -3.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    4.1846   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    3.4225   -3.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.4952   -1.9302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922    0.4004   -2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.9304   -0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3294    0.3556   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    3.1868    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.8337    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    3.7561    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    3.4670    3.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    5.7192    4.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    6.9540    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    5.8429   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    5.6794   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952    5.8132   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    6.3508   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    2.0573   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -1.2933   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.0394    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.5604    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -6.2130    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -5.2165    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -6.6597    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -8.0019    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -8.3913    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -6.4639   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -6.0887   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -4.6779    3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.6912   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -3.2145   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -2.6248   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.2587    4.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.2408    4.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019   -1.0469    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -1.0488   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.1726   -3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.4911   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.3816   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.4257   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.0221   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.5830   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    2.9452   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    5.2246   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    4.1147   -4.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    4.1125   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    3.6630   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    4.3631   -4.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244    2.6404   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878    2.1341   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    0.6028   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.7096    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    0.8417    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.8907    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 10 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60  2  1  0  0  0  0
 58  4  1  0  0  0  0
 35 14  1  0  0  0  0
 43 39  1  0  0  0  0
 56 45  1  0  0  0  0
 29 22  1  0  0  0  0
 43 31  1  0  0  0  0
 38 32  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  5 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
 14 69  1  6  0  0  0
 15 70  1  0  0  0  0
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 19 72  1  0  0  0  0
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 40 83  1  0  0  0  0
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 54100  1  1  0  0  0
 55101  1  0  0  0  0
 56102  1  1  0  0  0
 57103  1  0  0  0  0
 59104  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    3.5319    5.9564    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    5.0743    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    5.3956    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    4.4764    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    4.8596   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    3.9734   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    4.3186   -2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    5.6001   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862    2.7303   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    2.2751   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.9283   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.2274   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.2725    0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0118    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4167   -2.0025    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -3.2098    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -4.4085    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -4.7686   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -5.5977    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -6.4190    1.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055   -7.7450    1.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -5.7747    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -5.9021    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -5.1928    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -5.5166   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.3872    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -4.2671    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -3.4547    4.3787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -4.9741    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.6583    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.4429    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5487   -2.1645    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.5511   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -2.1473   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.3083    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012122003D          

104111  0  0  0  0            999 V2000
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   -4.8920    1.7096    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    0.8417    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2O[C@]3([H])C4=C([H])C([H])=C(C(Cl)=C4C4=C([H])C([H])=C([H])[C@]34O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(OC(=O)C3=C4N([H])C(=O)C(OC4=C([H])C(OC([H])([H])[H])=C3[H])=C([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(C([H])=C2Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H43Cl2N3O13/c1-18-39(53)47-33-23(14-20(55-6)15-28(33)57-18)40(54)58-29-17-56-30(50)16-26(46)19-12-25(44)36(27(49)13-19)59-38-22-10-9-21(29)32(45)31(22)24-8-7-11-43(24,38)61-41-35(52)34(51)37(48(4)5)42(2,3)60-41/h7-15,26,29,34-35,37-38,41,49,51-52H,1,16-17,46H2,2-6H3,(H,47,53)/t26-,29-,34-,35+,37-,38+,41-,43+/m0/s1

> <INCHI_KEY>
LGXLUMUDRRLAQZ-KPASYSSUSA-N

> <FORMULA>
C43H43Cl2N3O13

> <MOLECULAR_WEIGHT>
880.73

> <EXACT_MASS>
879.2172939

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
86.92838447453865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,14R,19S)-19-amino-23,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.206309619571243

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.432794391715863

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.9181590827019

> <JCHEM_PKA_STRONGEST_BASIC>
8.45287352572271

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999998

> <JCHEM_REFRACTIVITY>
222.64740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,14R,19S)-19-amino-23,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    3.5319    5.9564    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    5.0743    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    5.3956    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    4.4764    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    4.8596   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    3.9734   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    4.3186   -2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    5.6001   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862    2.7303   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    2.2751   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.9283   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.2274   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.2725    0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0118    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4167   -2.0025    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -3.2098    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -4.4085    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -4.7686   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -5.5977    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -6.4190    1.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055   -7.7450    1.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -5.7747    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -5.9021    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -5.1928    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -5.5166   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.3872    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -4.2671    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -3.4547    4.3787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -4.9741    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.6583    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.4429    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5487   -2.1645    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.5511   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -2.1473   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.3083    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.8732    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.2097    2.7681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.3049    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.9690    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.5564    3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.5387    3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.9489    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -1.2157    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3074   -0.0896    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.1092   -0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1634    0.0904   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.3893   -1.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1279    1.3584   -3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.8720   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    2.2930   -2.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0227    3.1734   -3.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    4.1846   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    3.4225   -3.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.4952   -1.9302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922    0.4004   -2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.9304   -0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3294    0.3556   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    3.1868    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.8337    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    3.7561    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    3.4670    3.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    5.7192    4.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    6.9540    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    5.8429   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    5.6794   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952    5.8132   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    6.3508   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    2.0573   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -1.2933   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.0394    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.5604    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -6.2130    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -5.2165    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -6.6597    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -8.0019    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -8.3913    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -6.4639   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -6.0887   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -4.6779    3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.6912   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -3.2145   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -2.6248   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.2587    4.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.2408    4.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019   -1.0469    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -1.0488   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.1726   -3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.4911   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.3816   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.4257   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.0221   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.5830   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    2.9452   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    5.2246   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    4.1147   -4.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    4.1125   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    3.6630   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    4.3631   -4.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1878    2.1341   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    0.6028   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.7096    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    0.8417    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.8907    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 10 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60  2  1  0
 58  4  1  0
 35 14  1  0
 43 39  1  0
 56 45  1  0
 29 22  1  0
 43 31  1  0
 38 32  1  0
  1 62  1  0
  1 63  1  0
  5 64  1  0
  8 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
 14 69  1  6
 15 70  1  0
 15 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 21 76  1  0
 23 77  1  0
 25 78  1  0
 29 79  1  0
 31 80  1  6
 33 81  1  0
 34 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 45 86  1  6
 48 87  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  0
 49 91  1  0
 49 92  1  0
 50 93  1  1
 52 94  1  0
 52 95  1  0
 52 96  1  0
 53 97  1  0
 53 98  1  0
 53 99  1  0
 54100  1  1
 55101  1  0
 56102  1  1
 57103  1  0
 59104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.532   5.956   3.606  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.759   5.074   2.640  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.541   5.396   1.565  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.785   4.476   0.545  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.577   4.860  -0.503  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.837   3.973  -1.525  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.640   4.319  -2.616  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.202   5.600  -2.685  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.286   2.730  -1.453  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.467   2.275  -0.409  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.940   0.928  -0.464  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.288   0.227  -1.493  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.127   0.273   0.403  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.638  -1.012   0.334  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.417  -2.002   1.229  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.786  -3.210   1.195  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.834  -4.409   0.638  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.538  -4.769  -0.560  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.290  -5.598   1.451  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.155  -6.419   1.985  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.305  -7.745   1.364  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.812  -5.775   1.861  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.049  -5.902   0.738  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.194  -5.193   0.677  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.808  -5.517  -0.585  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.666  -4.387   1.672  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.920  -4.267   2.792  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -1.301  -3.455   4.379  0.00  0.00          Cl+0
HETATM   29  C   UNK     0       0.328  -4.974   2.862  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.902  -3.658   1.560  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.948  -2.443   0.730  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.549  -2.164   0.291  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.713  -2.551  -0.627  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.661  -2.147  -0.649  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.159  -1.308   0.332  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.307  -0.873   1.310  0.00  0.00           C+0
HETATM   37 Cl   UNK     0       0.489   0.210   2.768  0.00  0.00          Cl+0
HETATM   38  C   UNK     0      -1.041  -1.305   1.281  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.124  -0.969   2.202  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.583  -0.556   3.351  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.033  -0.539   3.407  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.444  -0.949   2.214  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.356  -1.216   1.348  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.307  -0.090   0.497  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.010  -0.109  -0.651  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.163   0.090  -1.700  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.818   1.389  -1.995  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.128   1.358  -3.340  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.834   1.872  -0.964  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.027   2.293  -2.143  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.023   3.173  -3.232  0.00  0.00           N+0
HETATM   52  C   UNK     0      -3.026   4.185  -3.281  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.220   3.422  -3.941  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.304   1.495  -1.930  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.392   0.400  -2.759  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.113   0.930  -0.511  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.329   0.356  -0.180  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.234   3.187   0.585  0.00  0.00           C+0
HETATM   59  N   UNK     0       3.425   2.834   1.684  0.00  0.00           N+0
HETATM   60  C   UNK     0       3.166   3.756   2.730  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.453   3.467   3.709  0.00  0.00           O+0
HETATM   62  H   UNK     0       2.920   5.719   4.456  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.980   6.954   3.533  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.016   5.843  -0.570  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.918   5.679  -3.549  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.695   5.813  -1.728  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.395   6.351  -2.912  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.517   2.057  -2.285  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.147  -1.293  -0.657  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.436  -2.039   0.825  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.540  -1.560   2.247  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.916  -6.213   0.797  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.990  -5.216   2.242  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.493  -6.660   3.041  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.299  -8.002   1.545  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.733  -8.391   1.952  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.205  -6.464  -0.234  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.383  -6.089  -1.262  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.745  -4.678   3.867  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.700  -2.691  -0.017  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.846  -3.215  -1.534  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.148  -2.625  -1.554  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.901  -0.259   4.167  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.588  -0.241   4.270  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.502  -1.047   2.004  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.560  -1.049  -0.880  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.358   2.173  -3.354  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.902   1.491  -4.120  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.601   0.382  -3.435  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.976   2.426  -1.392  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.352   1.022  -0.397  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.319   2.583  -0.234  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.993   2.945  -1.209  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.468   5.225  -3.333  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.415   4.115  -4.203  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.346   4.112  -2.393  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.109   3.663  -3.325  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.045   4.363  -4.550  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.424   2.640  -4.715  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.188   2.134  -1.884  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.141   0.603  -3.395  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.892   1.710   0.211  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.841   0.842   0.486  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.006   1.891   1.740  0.00  0.00           H+0
CONECT    1    2   62   63                                                  
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   58                                                  
CONECT    5    4    6   64                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   65   66   67                                             
CONECT    9    6   10   68                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35   69                                             
CONECT   15   14   16   70   71                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   72   73                                             
CONECT   20   19   21   22   74                                             
CONECT   21   20   75   76                                                  
CONECT   22   20   23   29                                                  
CONECT   23   22   24   77                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   78                                                       
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   79                                                  
CONECT   30   26   31                                                       
CONECT   31   30   32   43   80                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   35   82                                                  
CONECT   35   34   36   14                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   32                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   83                                                  
CONECT   41   40   42   84                                                  
CONECT   42   41   43   85                                                  
CONECT   43   42   44   39   31                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   56   86                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47   87   88   89                                             
CONECT   49   47   90   91   92                                             
CONECT   50   47   51   54   93                                             
CONECT   51   50   52   53                                                  
CONECT   52   51   94   95   96                                             
CONECT   53   51   97   98   99                                             
CONECT   54   50   55   56  100                                             
CONECT   55   54  101                                                       
CONECT   56   54   57   45  102                                             
CONECT   57   56  103                                                       
CONECT   58   10   59    4                                                  
CONECT   59   58   60  104                                                  
CONECT   60   59   61    2                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   45                                                            
CONECT   87   48                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   49                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   52                                                            
CONECT   95   52                                                            
CONECT   96   52                                                            
CONECT   97   53                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   55                                                            
CONECT  102   56                                                            
CONECT  103   57                                                            
CONECT  104   59                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  222    0
END

RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    3.5319    5.9564    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    5.0743    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    5.3956    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    4.4764    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    4.8596   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    3.9734   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    4.3186   -2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    5.6001   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862    2.7303   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    2.2751   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.9283   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.2274   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.2725    0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0118    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4167   -2.0025    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -3.2098    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -4.4085    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -4.7686   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -5.5977    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -6.4190    1.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055   -7.7450    1.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -5.7747    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -5.9021    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -5.1928    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -5.5166   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.3872    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -4.2671    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -3.4547    4.3787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -4.9741    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.6583    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.4429    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5487   -2.1645    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.5511   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -2.1473   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.3083    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.8732    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.2097    2.7681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.3049    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.9690    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.5564    3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.5387    3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.9489    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -1.2157    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3074   -0.0896    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.1092   -0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1634    0.0904   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.3893   -1.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1279    1.3584   -3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.8720   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    2.2930   -2.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0227    3.1734   -3.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    4.1846   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    3.4225   -3.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.4952   -1.9302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922    0.4004   -2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.9304   -0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3294    0.3556   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    3.1868    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.8337    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    3.7561    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    3.4670    3.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0165    5.8429   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6952    5.8132   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7327   -8.3913    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -6.4639   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -6.0887   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -4.6779    3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.6912   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -3.2145   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -2.6248   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.2587    4.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.2408    4.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019   -1.0469    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -1.0488   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.1726   -3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.4911   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.3816   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.4257   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.0221   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.5830   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    2.9452   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    5.2246   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    4.1147   -4.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    4.1125   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    3.6630   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    4.3631   -4.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244    2.6404   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878    2.1341   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    0.6028   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.7096    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    0.8417    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.8907    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,4R,14R,19S)-19-Amino-22,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1,.0,.0,]pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-14-yl 3-hydroxy-7-methoxy-2-methylidene-2H-1,4-benzoxazine-5-carboxylic acid	Generator

Chemical Formula

C₄₃H₄₃Cl₂N₃O₁₃

Average Mass

880.7300 Da

Monoisotopic Mass

879.21729 Da

IUPAC Name

(3R,4R,14R,19S)-19-amino-23,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C(=O)O[C@H]2COC(=O)C[C@H](N)C3=CC(O)=C(O[C@@H]4C5=C(C6=CC=C[C@]46O[C@@H]4OC(C)(C)[C@H]([C@@H](O)[C@H]4O)N(C)C)C(Cl)=C2C=C5)C(Cl)=C3)=C2NC(=O)C(=C)OC2=C1

InChI Identifier

InChI=1S/C43H43Cl2N3O13/c1-18-39(53)47-33-23(14-20(55-6)15-28(33)57-18)40(54)58-29-17-56-30(50)16-26(46)19-12-25(44)36(27(49)13-19)59-38-22-10-9-21(29)32(45)31(22)24-8-7-11-43(24,38)61-41-35(52)34(51)37(48(4)5)42(2,3)60-41/h7-15,26,29,34-35,37-38,41,49,51-52H,1,16-17,46H2,2-6H3,(H,47,53)/t26-,29-,34-,35+,37-,38+,41-,43+/m0/s1

InChI Key

LGXLUMUDRRLAQZ-KPASYSSUSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	24796308

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.73	ALOGPS
logP	4.21	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	217.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	222.65 m³·mol⁻¹	ChemAxon
Polarizability	86.93 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002269

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34451990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moon K, Ahn CH, Shin Y, Won TH, Ko K, Lee SK, Oh KB, Shin J, Nam SI, Oh DC: New benzoxazine secondary metabolites from an arctic actinomycete. Mar Drugs. 2014 Apr 30;12(5):2526-38. doi: 10.3390/md12052526. [PubMed:24796308 ]

Showing NP-Card for C-1027 chromophore-V (NP0012798)

MOL for NP0012798 (C-1027 chromophore-V)

3D MOL for NP0012798 (C-1027 chromophore-V)

3D SDF for NP0012798 (C-1027 chromophore-V)

3D-SDF for NP0012798 (C-1027 chromophore-V)

PDB for NP0012798 (C-1027 chromophore-V)

3D PDB for NP0012798 (C-1027 chromophore-V)

SMILES for NP0012798 (C-1027 chromophore-V)

INCHI for NP0012798 (C-1027 chromophore-V)

Structure for NP0012798 (C-1027 chromophore-V)

3D Structure for NP0012798 (C-1027 chromophore-V)