Np mrd loader

Showing NP-Card for Phe+CO[Lys+Val+Leu+MeHty+MetO] (NP0015090)

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Record Information
Version2.0
Created at2021-01-06 00:12:26 UTC
Updated at2021-07-15 17:19:01 UTC
NP-MRD IDNP0015090
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhe+CO[Lys+Val+Leu+MeHty+MetO]
Provided ByNPAtlasNPAtlas Logo
Description Phe+CO[Lys+Val+Leu+MeHty+MetO] is found in bacterium. Based on a literature review very few articles have been published on 3-phenyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-4,7-dimethyl-9-(2-methylpropyl)-5,8-dioxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])


  Mrv1652307042107093D          

127129  0  0  0  0            999 V2000
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   -0.6849   -1.0905    2.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4351    3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.7670    4.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5523   -0.2382    3.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    0.7577    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.9423    2.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0004    1.5886   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -0.9968   -2.8751   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.5983    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0083   -5.0429   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -3.0239    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -1.5694    1.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -1.0905    2.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4351    3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.7670    4.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.4646    2.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -2.6580    3.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049   -2.7341    4.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -2.8070    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.2382    3.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    0.7577    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.9423    2.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.5082    0.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6107    1.2931    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    0.7824    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.4080    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    1.5886   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    1.1007    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7876    0.5613   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392   -0.5814   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -1.8661   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.9705   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399   -2.8542   -2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   -1.5923   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.4748   -2.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    2.1854    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    3.3219    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    1.9228    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.9116   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    2.3875   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5689    3.8244   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.9089   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7161    1.8318    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    2.2139    1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.4047    0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8626   -0.3077   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -0.4112   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -1.0755   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176   -2.4690   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -3.1658    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -2.4906    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -3.0958    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0293   -1.1120    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5699   -0.3356    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877    0.0808    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -1.5040    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -2.5444    1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6304   -1.9874    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8040    2.5787   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0501    5.0690   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60127  1  0
M  END
Download

3D SDF for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])


  Mrv1652307042107093D          

127129  0  0  0  0            999 V2000
   -0.9968   -2.8751   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.5983    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0083   -5.0429   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -3.0239    1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2827   -1.5694    1.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -1.0905    2.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4351    3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.7670    4.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.4646    2.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -2.6580    3.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049   -2.7341    4.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -2.8070    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.2382    3.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    0.7577    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.9423    2.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.5082    0.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6107    1.2931    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    0.7824    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.4080    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    1.5886   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    1.1007    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7876    0.5613   -1.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9392   -0.5814   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -1.8661   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.9705   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399   -2.8542   -2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   -1.5923   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.4748   -2.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    2.1854    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    3.3219    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    1.9228    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.9116   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1110    2.3875   -0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6444    2.7501   -0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1125    3.3247   -1.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7567    2.3409   -2.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    2.4998   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    2.2347   -3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    2.9311   -2.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7639    4.2382   -2.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0623    4.6713   -2.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3159    3.4170   -2.3144 S   0  0  2  0  0  4  0  0  0  0  0  0
   -6.5216    3.2386   -4.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689    3.8244   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.9089   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    4.1371    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    1.8318    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    2.2139    1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.4047    0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8626   -0.3077   -1.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2455   -0.4112   -1.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2213   -1.0755   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176   -2.4690   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -3.1658    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -2.4906    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -3.0958    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0293   -1.1120    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038   -0.4309    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.3356    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877    0.0808    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -1.5040    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -2.5444    1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.3818   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -3.1379   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.7977   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -3.5721    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -5.6777   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -5.1153   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -5.4212    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.6001    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -3.1468    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.0015    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -0.3687    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.4264    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.6000    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.3234    5.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -3.3445    4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.7746    5.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -2.8763    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -3.7496    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.9874    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -0.1009    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.5885    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    2.2979    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    2.5787   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823    0.2042    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    0.2631   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653    1.3686   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2454   -1.9580   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132   -3.9524   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -3.7080   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -1.4580   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    0.4993   -2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1741    2.5100    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.3714    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.4891   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.9064    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.8084   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    3.4645    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.8392    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    3.4918   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    4.3227   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.3548   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    2.1871   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    4.0041   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    5.0690   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6314   -3.0193   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292   -4.2420    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015090

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N7O10S/c1-27(2)25-33-41(56)51(6)36(21-18-29-16-19-31(52)20-17-29)42(57)50(5)35(22-24-62(7)61)39(54)45-23-12-11-15-32(38(53)49-37(28(3)4)40(55)46-33)47-44(60)48-34(43(58)59)26-30-13-9-8-10-14-30/h8-10,13-14,16-17,19-20,27-28,32-37,52H,11-12,15,18,21-26H2,1-7H3,(H,45,54)(H,46,55)(H,49,53)(H,58,59)(H2,47,48,60)/t32-,33+,34+,35+,36+,37+,62+/m1/s1

> <INCHI_KEY>
MEFKVASVBPEKPK-JCXQSWMKSA-N

> <FORMULA>
C44H65N7O10S

> <MOLECULAR_WEIGHT>
884.1

> <EXACT_MASS>
883.451362495

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.6852306426684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.2597930096666652

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.5044196901302

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8174343971264975

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890042567

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999998

> <JCHEM_REFRACTIVITY>
234.5228

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -0.9968   -2.8751   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.5983    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0083   -5.0429   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -3.0239    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -1.5694    1.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -1.0905    2.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4351    3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.7670    4.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.4646    2.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -2.6580    3.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049   -2.7341    4.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -2.8070    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.2382    3.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    0.7577    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.9423    2.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.5082    0.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6107    1.2931    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    0.7824    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.4080    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    1.5886   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    1.1007    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7876    0.5613   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.997  -2.875  -1.146  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.501  -3.598   0.089  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.008  -5.043  -0.055  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.941  -3.024   1.338  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.283  -1.569   1.559  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.685  -1.091   2.780  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.537  -1.435   3.373  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.554  -1.767   4.614  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.872  -1.465   2.716  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.643  -2.658   3.173  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.905  -2.734   4.638  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.978  -2.807   2.448  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.552  -0.238   3.080  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.976   0.758   2.159  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.964   1.942   2.581  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.422   0.508   0.771  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.611   1.293   0.409  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.917   0.782   0.387  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.120  -0.408   0.719  0.00  0.00           O+0
HETATM   20  N   UNK     0       7.000   1.589  -0.002  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.341   1.101   0.017  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.788   0.561  -1.343  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.939  -0.581  -1.776  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.332  -1.866  -1.387  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.587  -2.970  -1.759  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.440  -2.854  -2.520  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.056  -1.592  -2.901  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.803  -0.475  -2.529  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.261   2.185   0.408  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.823   3.322   0.665  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.641   1.923   0.487  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.326   0.912  -0.177  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.111   2.388  -0.289  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.644   2.750  -0.174  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.113   3.325  -1.465  0.00  0.00           C+0
HETATM   36  N   UNK     0      -0.757   2.341  -2.069  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.003   2.500  -2.653  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.062   2.235  -3.916  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.282   2.931  -2.030  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.764   4.238  -2.626  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.062   4.671  -2.006  0.00  0.00           C+0
HETATM   42  S   UNK     0      -6.316   3.417  -2.314  0.00  0.00           S+0
HETATM   43  C   UNK     0      -6.522   3.239  -4.088  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.569   3.824  -1.598  0.00  0.00           O+0
HETATM   45  N   UNK     0      -3.276   2.909  -0.587  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.776   4.137   0.071  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.716   1.832   0.226  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.471   2.214   1.204  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.435   0.405   0.106  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.863  -0.308  -1.097  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.245  -0.411  -1.551  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.221  -1.075  -0.673  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.318  -2.469  -0.690  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.247  -3.166   0.066  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.129  -2.491   0.880  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.094  -3.096   1.673  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.029  -1.112   0.895  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.104  -0.431   0.140  0.00  0.00           C+0
HETATM   59  N   UNK     0      -3.570  -0.336   1.378  0.00  0.00           N+0
HETATM   60  C   UNK     0      -4.488   0.081   2.433  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.779  -1.504   1.646  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.446  -2.544   1.981  0.00  0.00           O+0
HETATM   63  H   UNK     0      -1.519  -3.382  -2.014  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.092  -3.138  -1.307  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.173  -1.798  -1.145  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.608  -3.572   0.041  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.784  -5.678  -0.523  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.102  -5.115  -0.697  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.692  -5.421   0.958  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.334  -3.600   2.227  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.138  -3.147   1.343  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.927  -1.002   0.698  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.267  -0.369   3.308  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.778  -1.426   1.605  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.082  -3.600   2.909  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.146  -3.323   5.207  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.857  -3.345   4.777  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.137  -1.775   5.115  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.880  -2.876   1.358  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.428  -3.750   2.882  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.630  -1.987   2.803  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.724  -0.101   4.125  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.688  -0.589   0.654  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.455   2.298   0.155  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.804   2.579  -0.316  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.382   0.204   0.690  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.847   0.263  -1.237  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.765   1.369  -2.126  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.245  -1.958  -0.780  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.913  -3.952  -1.442  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.861  -3.708  -2.806  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.148  -1.458  -3.510  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.488   0.499  -2.837  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.174   2.510   1.109  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.384   0.371   0.129  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.615   0.489  -1.171  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.629   2.906   0.534  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.557   2.808  -1.225  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.486   3.465   0.670  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.069   1.839   0.065  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.028   3.492  -2.123  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.320   4.323  -1.361  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.328   1.355  -2.048  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.062   2.187  -2.420  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.008   4.004  -3.692  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.050   5.069  -2.544  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.914   4.864  -0.950  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.426   5.612  -2.519  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.553   2.902  -4.502  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.330   2.504  -4.279  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.759   4.262  -4.482  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.487   4.502   0.850  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.581   4.948  -0.618  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.861   3.874   0.686  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.254   0.346   0.003  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.182  -0.017  -1.966  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.509  -1.400  -0.941  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.671   0.539  -1.975  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.223  -1.073  -2.488  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.631  -3.019  -1.322  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.329  -4.242   0.061  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.926  -3.385   2.631  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.725  -0.567   1.537  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.058   0.652   0.182  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.446   0.453   2.121  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.726  -0.813   3.090  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.966   0.779   3.159  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3    4   66                                             
CONECT    3    2   67   68   69                                             
CONECT    4    2    5   70   71                                             
CONECT    5    4    6   61   72                                             
CONECT    6    5    7   73                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   74                                             
CONECT   10    9   11   12   75                                             
CONECT   11   10   76   77   78                                             
CONECT   12   10   79   80   81                                             
CONECT   13    9   14   82                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   32   83                                             
CONECT   17   16   18   84                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   85                                                  
CONECT   21   20   22   29   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   89                                                  
CONECT   25   24   26   90                                                  
CONECT   26   25   27   91                                                  
CONECT   27   26   28   92                                                  
CONECT   28   27   23   93                                                  
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   94                                                       
CONECT   32   16   33   95   96                                             
CONECT   33   32   34   97   98                                             
CONECT   34   33   35   99  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37  103                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45  104                                             
CONECT   40   39   41  105  106                                             
CONECT   41   40   42  107  108                                             
CONECT   42   41   43   44                                                  
CONECT   43   42  109  110  111                                             
CONECT   44   42                                                            
CONECT   45   39   46   47                                                  
CONECT   46   45  112  113  114                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   59  115                                             
CONECT   50   49   51  116  117                                             
CONECT   51   50   52  118  119                                             
CONECT   52   51   53   58                                                  
CONECT   53   52   54  120                                                  
CONECT   54   53   55  121                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  122                                                       
CONECT   57   55   58  123                                                  
CONECT   58   57   52  124                                                  
CONECT   59   49   60   61                                                  
CONECT   60   59  125  126  127                                             
CONECT   61   59   62    5                                                  
CONECT   62   61                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   60                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])

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SMILES for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0015090 (Phe+CO[Lys+Val+Leu+MeHty+MetO])
InChI=1S/C44H65N7O10S/c1-27(2)25-33-41(56)51(6)36(21-18-29-16-19-31(52)20-17-29)42(57)50(5)35(22-24-62(7)61)39(54)45-23-12-11-15-32(38(53)49-37(28(3)4)40(55)46-33)47-44(60)48-34(43(58)59)26-30-13-9-8-10-14-30/h8-10,13-14,16-17,19-20,27-28,32-37,52H,11-12,15,18,21-26H2,1-7H3,(H,45,54)(H,46,55)(H,49,53)(H,58,59)(H2,47,48,60)/t32-,33+,34+,35+,36+,37+,62+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-Phenyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-4,7-dimethyl-9-(2-methylpropyl)-5,8-dioxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)propanoateGenerator
3-Phenyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulphinylethyl)-4,7-dimethyl-9-(2-methylpropyl)-5,8-dioxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)propanoateGenerator
3-Phenyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulphinylethyl)-4,7-dimethyl-9-(2-methylpropyl)-5,8-dioxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)propanoic acidGenerator
Chemical FormulaC44H65N7O10S
Average Mass884.1000 Da
Monoisotopic Mass883.45136 Da
IUPAC Name(2S)-2-({[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
Traditional Name(2S)-2-({[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC1NC(=O)[C@@H](NC(=O)C(CCCCNC(=O)C(CCS(C)=O)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N(C)C1=O)NC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(C)C
InChI Identifier
InChI=1S/C44H65N7O10S/c1-27(2)25-33-41(56)51(6)36(21-18-29-16-19-31(52)20-17-29)42(57)50(5)35(22-24-62(7)61)39(54)45-23-12-11-15-32(38(53)49-37(28(3)4)40(55)46-33)47-44(60)48-34(43(58)59)26-30-13-9-8-10-14-30/h8-10,13-14,16-17,19-20,27-28,32-37,52H,11-12,15,18,21-26H2,1-7H3,(H,45,54)(H,46,55)(H,49,53)(H,58,59)(H2,47,48,60)/t32?,33?,34?,35?,36?,37-,62?/m0/s1
InChI KeyMEFKVASVBPEKPK-JCXQSWMKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacterium; sewage; soilNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.96ALOGPS
logP1.26ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area243.65 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity234.52 m³·mol⁻¹ChemAxon
Polarizability93.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023068  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445642  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590360  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References