NP-MRD: Showing NP-Card for Chaiyaphumine A (NP0012658)

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Record Information

Version

2.0

Created at

2021-01-05 21:59:17 UTC

Updated at

2021-07-15 17:12:22 UTC

NP-MRD ID

NP0012658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaiyaphumine A

Provided By

NPAtlas

Description

Chaiyaphumine A is found in Xenorhabdus. Chaiyaphumine A was first documented in 2014 (PMID: 24673206). Based on a literature review very few articles have been published on N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-1,8,11-trihydroxy-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-4,14-dioxo-3H,4H,6H,7H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]-2-phenylethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 97102  0  0  0  0            999 V2000
    0.0871   -4.1291   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -3.5367   -0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4323   -3.8215    0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -3.0064   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -3.5132   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.5839    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -1.4773    1.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0518   -1.9612    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -3.2613    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944   -3.6971    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -2.8345    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025   -1.5095    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -1.0934    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.0617    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.1628    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.6328    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.0027   -0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1644    2.4061   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.2586   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    2.7689   -0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    4.6643    0.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6256    5.2954    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    5.2886    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    5.8677    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    6.4876   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    6.5086   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    5.9196   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.8503   -1.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2695    2.1711   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.2059   -1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.3478   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.9158   -2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.0818   -0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677    0.1007   -1.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3484    0.5266   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -0.2387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    0.5553    0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967    1.8353    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    3.0379    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    4.2468    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    4.2238    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    3.0279   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.8329   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.5393    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.8381    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.9734    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -3.1212    0.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8258   -3.3258   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0663   -4.8521   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2737   -5.3533    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2770   -4.2566    0.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -4.2221    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -4.8710    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -4.5606   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -4.9740   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -3.3509   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.4536   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -4.7291    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -1.0051   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -0.4290    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.1026    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -3.9999    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006   -4.7344    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5616   -3.2023    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8876   -0.8127   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -0.0552    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -1.6710    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    0.8314   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.7921    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    5.2229   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    4.8507    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    4.8068    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698    5.8618    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071    6.9595   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    7.0015   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    5.9368   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.5985   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    2.1705   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    2.6343   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    2.8877   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.1983   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.7977   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065    0.9070   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -1.3290    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    0.2584    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    3.0294    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    5.1904    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    5.1451   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    3.0388   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.1574    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -3.4351    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -3.1849   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -2.8642   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -5.3577   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -5.0705   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -6.3365    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -5.2295    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 52 53  2  0  0  0  0
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 13  8  1  0  0  0  0
 27 22  1  0  0  0  0
 43 35  1  0  0  0  0
 51 47  1  0  0  0  0
 43 38  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  6  0  0  0
  3 58  1  0  0  0  0
  6 59  1  6  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
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 50 97  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    0.0871   -4.1291   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -3.5367   -0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4323   -3.8215    0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -3.0064   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -3.5132   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.5839    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -1.4773    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -1.9612    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -3.2613    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944   -3.6971    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -2.8345    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025   -1.5095    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -1.0934    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.0617    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.1628    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.6328    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.0027   -0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1644    2.4061   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.2586   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    2.7689   -0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    4.6643    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    5.2954    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    5.2886    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    5.8677    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    6.4876   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    6.5086   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    5.9196   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.8503   -1.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2695    2.1711   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.2059   -1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.3478   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.9158   -2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.0818   -0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677    0.1007   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.5266   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -0.2387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    0.5553    0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967    1.8353    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    3.0379    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    4.2468    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    4.2238    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    3.0279   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.8329   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.5393    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.8381    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.9734    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -3.1212    0.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8258   -3.3258   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -4.8521   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -5.3533    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  1  0
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 50 97  1  0
M  END


  Mrv1652307012121593D          

 97102  0  0  0  0            999 V2000
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    1.6964   -1.9734    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -3.1212    0.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8258   -3.3258   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0663   -4.8521   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2737   -5.3533    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2 57  1  6  0  0  0
  3 58  1  0  0  0  0
  6 59  1  6  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  9 62  1  0  0  0  0
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 13 66  1  0  0  0  0
 14 67  1  0  0  0  0
 17 68  1  6  0  0  0
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 33 81  1  1  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 39 86  1  0  0  0  0
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 42 89  1  0  0  0  0
 44 90  1  0  0  0  0
 47 91  1  1  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N6O7/c1-24-39(51)46-19-11-18-33(46)37(49)44-32(22-28-23-41-30-17-10-9-16-29(28)30)40(52)53-25(2)35(45-34(47)21-27-14-7-4-8-15-27)38(50)43-31(36(48)42-24)20-26-12-5-3-6-13-26/h3-10,12-17,23-25,31-33,35,41H,11,18-22H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,45,47)/t24-,25-,31-,32+,33+,35+/m1/s1

> <INCHI_KEY>
YZLRYEXQPAXUDX-WRECJYPKSA-N

> <FORMULA>
C40H44N6O7

> <MOLECULAR_WEIGHT>
720.827

> <EXACT_MASS>
720.327147781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.55256585606665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-1,4,8,11,14-pentaoxo-hexadecahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]-2-phenylacetamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.646615607333334

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.007001390555498

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.551725223281027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4742098623461044

> <JCHEM_POLAR_SURFACE_AREA>
178.8

> <JCHEM_REFRACTIVITY>
194.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-(1H-indol-3-ylmethyl)-6,13-dimethyl-1,4,8,11,14-pentaoxo-dodecahydropyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]-2-phenylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    0.0871   -4.1291   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
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 13  8  1  0
 27 22  1  0
 43 35  1  0
 51 47  1  0
 43 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  3 58  1  0
  6 59  1  6
  7 60  1  0
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  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
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 14 67  1  0
 17 68  1  6
 18 69  1  0
 21 70  1  0
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 23 72  1  0
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 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  6
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  1
 34 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
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 42 89  1  0
 44 90  1  0
 47 91  1  1
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 48 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  1  0
 50 97  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       0.087  -4.129  -1.614  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.070  -3.537  -0.202  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.432  -3.821   0.203  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.559  -3.006  -0.030  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.569  -3.513  -0.634  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.693  -1.584   0.366  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.724  -1.477   1.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.052  -1.961   1.107  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.447  -3.261   1.317  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.694  -3.697   0.954  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.582  -2.834   0.369  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.202  -1.510   0.147  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.944  -1.093   0.519  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.469  -1.062   0.927  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.848   0.163   0.613  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.104   0.633   1.338  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.219   1.003  -0.547  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.164   2.406  -0.118  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.274   3.259  -0.172  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.363   2.769  -0.616  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.293   4.664   0.237  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.626   5.295   0.057  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.584   5.289   1.056  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.820   5.868   0.900  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.148   6.488  -0.286  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.205   6.509  -1.303  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.967   5.920  -1.125  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.313   0.850  -1.726  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.270   2.171  -2.103  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.566  -0.206  -1.659  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.903  -0.348  -1.757  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.373  -0.916  -2.814  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.921   0.082  -0.771  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.268   0.101  -1.446  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.348   0.527  -0.518  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.302  -0.239   0.119  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.093   0.555   0.880  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.697   1.835   0.771  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.130   3.038   1.312  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.521   4.247   1.022  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.456   4.224   0.166  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.015   3.028  -0.380  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.620   1.833  -0.090  0.00  0.00           C+0
HETATM   44  N   UNK     0       2.899  -0.539   0.502  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.628  -1.838   0.938  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.696  -1.973   1.827  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.202  -3.121   0.587  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.826  -3.326  -0.732  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.066  -4.852  -0.688  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.274  -5.353   0.506  0.00  0.00           C+0
HETATM   51  N   UNK     0       2.277  -4.257   0.608  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.889  -4.222   0.698  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.393  -4.871   1.689  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.873  -4.561  -1.957  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.801  -4.974  -1.559  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.411  -3.351  -2.335  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.120  -2.454  -0.289  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.584  -4.729   0.714  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.017  -1.005  -0.523  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.708  -0.429   1.844  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.305  -2.103   2.322  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.785  -4.000   1.780  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.001  -4.734   1.124  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.562  -3.202   0.092  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.888  -0.813  -0.313  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.622  -0.055   0.355  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.010  -1.671   1.650  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.291   0.831  -0.844  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.275   2.792   0.246  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.605   5.223  -0.463  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.904   4.851   1.251  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.346   4.807   1.994  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.570   5.862   1.683  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.107   6.960  -0.461  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.479   7.002  -2.232  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.226   5.937  -1.927  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.007   0.599  -2.605  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.724   2.171  -3.125  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.932   2.634  -1.355  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.600   2.888  -2.204  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.686   1.198  -0.663  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.518  -0.798  -2.015  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.207   0.907  -2.233  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.405  -1.329   0.025  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.885   0.258   1.465  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.968   3.029   1.980  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.859   5.190   1.445  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.934   5.145  -0.101  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.172   3.039  -1.052  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.149   0.157   1.305  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.999  -3.435   1.354  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.082  -3.185  -1.518  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.803  -2.864  -0.880  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.652  -5.358  -1.577  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.149  -5.071  -0.578  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.855  -6.337   0.412  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.896  -5.229   1.434  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   52   57                                             
CONECT    3    2    4   58                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12    8   66                                                  
CONECT   14    6   15   67                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28   68                                             
CONECT   18   17   19   69                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   70   71                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   72                                                  
CONECT   24   23   25   73                                                  
CONECT   25   24   26   74                                                  
CONECT   26   25   27   75                                                  
CONECT   27   26   22   76                                                  
CONECT   28   17   29   30   77                                             
CONECT   29   28   78   79   80                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   43                                                  
CONECT   36   35   37   84                                                  
CONECT   37   36   38   85                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   86                                                  
CONECT   40   39   41   87                                                  
CONECT   41   40   42   88                                                  
CONECT   42   41   43   89                                                  
CONECT   43   42   35   38                                                  
CONECT   44   33   45   90                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51   91                                             
CONECT   48   47   49   92   93                                             
CONECT   49   48   50   94   95                                             
CONECT   50   49   51   96   97                                             
CONECT   51   50   52   47                                                  
CONECT   52   51   53    2                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
    0.0871   -4.1291   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -3.5367   -0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4323   -3.8215    0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -3.0064   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -3.5132   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.5839    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -1.4773    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -1.9612    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -3.2613    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944   -3.6971    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -2.8345    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025   -1.5095    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -1.0934    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.0617    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.1628    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.6328    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.0027   -0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1644    2.4061   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.2586   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    2.7689   -0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    4.6643    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    5.2954    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    5.2886    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    5.8677    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    6.4876   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    6.5086   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    5.9196   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.8503   -1.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2695    2.1711   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.2059   -1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.3478   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.9158   -2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.0818   -0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677    0.1007   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.5266   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -0.2387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    0.5553    0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967    1.8353    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    3.0379    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    4.2468    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    4.2238    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    3.0279   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.8329   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.5393    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.8381    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.9734    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -3.1212    0.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8258   -3.3258   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -4.8521   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -5.3533    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -4.2566    0.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -4.2221    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -4.8710    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -4.5606   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -4.9740   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -3.3509   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.4536   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -4.7291    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -1.0051   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -0.4290    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.1026    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -3.9999    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006   -4.7344    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5616   -3.2023    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8876   -0.8127   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -0.0552    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -1.6710    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    0.8314   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.7921    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    5.2229   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    4.8507    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    4.8068    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698    5.8618    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071    6.9595   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    7.0015   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    5.9368   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.5985   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    2.1705   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    2.6343   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    2.8877   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.1983   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.7977   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065    0.9070   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -1.3290    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    0.2584    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    3.0294    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    5.1904    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    5.1451   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    3.0388   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.1574    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -3.4351    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -3.1849   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -2.8642   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -5.3577   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -5.0705   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -6.3365    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -5.2295    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52  2  1  0
 13  8  1  0
 27 22  1  0
 43 35  1  0
 51 47  1  0
 43 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  3 58  1  0
  6 59  1  6
  7 60  1  0
  7 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 17 68  1  6
 18 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  6
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  1
 34 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 44 90  1  0
 47 91  1  1
 48 92  1  0
 48 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  1  0
 50 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,6R,7S,10R,13R,18AS)-10-benzyl-1,8,11-trihydroxy-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-4,14-dioxo-3H,4H,6H,7H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-F]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]-2-phenylethanimidate	Generator

Chemical Formula

C₄₀H₄₄N₆O₇

Average Mass

720.8270 Da

Monoisotopic Mass

720.32715 Da

IUPAC Name

N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-1,4,8,11,14-pentaoxo-hexadecahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]-2-phenylacetamide

Traditional Name

N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-(1H-indol-3-ylmethyl)-6,13-dimethyl-1,4,8,11,14-pentaoxo-dodecahydropyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]-2-phenylacetamide

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]1NC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C40H44N6O7/c1-24-39(51)46-19-11-18-33(46)37(49)44-32(22-28-23-41-30-17-10-9-16-29(28)30)40(52)53-25(2)35(45-34(47)21-27-14-7-4-8-15-27)38(50)43-31(36(48)42-24)20-26-12-5-3-6-13-26/h3-10,12-17,23-25,31-33,35,41H,11,18-22H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,45,47)/t24-,25-,31-,32+,33+,35+/m1/s1

InChI Key

YZLRYEXQPAXUDX-WRECJYPKSA-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
Xenorhabdus	NPAtlas	24673206

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	3.38	ALOGPS
logP	2.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.55	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	194.34 m³·mol⁻¹	ChemAxon
Polarizability	76.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000724

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86302630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Grundmann F, Kaiser M, Schiell M, Batzer A, Kurz M, Thanwisai A, Chantratita N, Bode HB: Antiparasitic chaiyaphumines from entomopathogenic Xenorhabdus sp. PB61.4. J Nat Prod. 2014 Apr 25;77(4):779-83. doi: 10.1021/np4007525. Epub 2014 Mar 27. [PubMed:24673206 ]

Showing NP-Card for Chaiyaphumine A (NP0012658)

MOL for NP0012658 (Chaiyaphumine A)

3D MOL for NP0012658 (Chaiyaphumine A)

3D SDF for NP0012658 (Chaiyaphumine A)

3D-SDF for NP0012658 (Chaiyaphumine A)

PDB for NP0012658 (Chaiyaphumine A)

3D PDB for NP0012658 (Chaiyaphumine A)

SMILES for NP0012658 (Chaiyaphumine A)

INCHI for NP0012658 (Chaiyaphumine A)

Structure for NP0012658 (Chaiyaphumine A)

3D Structure for NP0012658 (Chaiyaphumine A)