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Showing NP-Card for Tauramamide methyl ester (NP0007426)

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Record Information
Version2.0
Created at2020-12-09 04:18:27 UTC
Updated at2021-07-15 16:57:33 UTC
NP-MRD IDNP0007426
Secondary Accession NumbersNone
Natural Product Identification
Common NameTauramamide methyl ester
Provided ByNPAtlasNPAtlas Logo
Description Tauramamide methyl ester is found in Brevibacillus and Brevibacillus laterosporus. Tauramamide methyl ester was first documented in 2007 (PMID: 18044840). Based on a literature review very few articles have been published on N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-methoxy-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-7-methyloctanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007426 (Tauramamide methyl ester)


  Mrv1652307012119513D          

130132  0  0  0  0            999 V2000
   11.1711    0.6531   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    1.0576   -2.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3933    0.0741   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2366    2.6635   -0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3091    3.3562    0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6143    3.4717    0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5548    4.2983    0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    4.6534   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    3.9623   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    5.9349   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.3192   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.3589    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.1535    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0007426 (Tauramamide methyl ester)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   11.1711    0.6531   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    1.0576   -2.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    0.7538   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933    0.0741   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795    1.2549   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2366    2.6635   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    3.3562    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    3.4717    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    4.2983    0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    4.6534   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    3.9623   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    5.9349   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.3192   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.3589    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.1535    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.6167    0.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8816   -2.0422    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -2.7323    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291   -2.2787    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -3.3100    2.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978   -4.4506    2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -5.7977    2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -6.7584    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -6.4450    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -5.1083    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -4.1233    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -0.0947   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.3295    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2633    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.8639   -0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4470   -0.0437   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -0.6922   -2.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0056   -1.5583   -2.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.2963   -3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    1.2923    0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.3794    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.8761    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.8458    2.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0660    0.6596    3.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.7546    3.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.2219    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -0.0308    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    1.1090    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.1370    0.8682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7383   -2.1075    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -3.3028    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   -3.4117    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -4.5826    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405   -5.5644    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620   -6.7425    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -5.4540    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -4.3076    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -0.7526    0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109    0.1716   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771    0.9813   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9375    0.1433   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4652    1.2069    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9316    1.2221    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6680    1.6891   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4814    3.1768   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3470    3.6770   -2.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1669    5.1641   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8236    3.4514   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    1.2485   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037   -0.4354   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6845    0.8415   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    1.2265   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.7907   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    3.2630   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444    4.5254   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    3.4587    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462    3.8232    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305    2.4217    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255    3.9985   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    3.4258   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.7952   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8958    5.9231    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022   -0.4505   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.5492    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.3397   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -2.5770    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871   -1.2543    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -3.2622    3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -6.1088    3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -7.8302    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -7.1640    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -4.8029   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.0213   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.7888   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.8454   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    0.5990   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.4395   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -1.9652   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.3078   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.8923   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.2652   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.3206   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.0330   -3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    2.3325    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    1.8047    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0133    1.8802    4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3143   -1.5592    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -2.3742    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -2.6651    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6016   -4.6582    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373   -6.6680   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -6.2117    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7388   -1.3319    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308    0.4106   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9981    2.1470   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2123    2.5373   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007426 (Tauramamide methyl ester)


  Mrv1652307012119513D          

130132  0  0  0  0            999 V2000
   11.1711    0.6531   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    1.0576   -2.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    0.7538   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933    0.0741   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795    1.2549   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2366    2.6635   -0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3091    3.3562    0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6143    3.4717    0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5548    4.2983    0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    4.6534   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    3.9623   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    5.9349   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.3192   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.3589    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.1535    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.6167    0.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8816   -2.0422    0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7389   -2.7323    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291   -2.2787    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -3.3100    2.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978   -4.4506    2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -5.7977    2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -6.7584    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -6.4450    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -5.1083    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -4.1233    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -0.0947   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.3295    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2633    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.8639   -0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4470   -0.0437   -1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1101   -0.6922   -2.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0056   -1.5583   -2.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.2963   -3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    1.2923    0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.3794    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.8761    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.8458    2.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0660    0.6596    3.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1947    1.7546    3.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.2219    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -0.0308    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    1.1090    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.1370    0.8682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7383   -2.1075    2.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5642   -3.3028    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   -3.4117    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -4.5826    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405   -5.5644    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620   -6.7425    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -5.4540    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -4.3076    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -0.7526    0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109    0.1716   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771    0.9813   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9375    0.1433   -0.7445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4652    1.2069    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9316    1.2221    0.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6680    1.6891   -0.9743 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4814    3.1768   -1.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3470    3.6770   -2.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1669    5.1641   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8236    3.4514   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    1.2485   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037   -0.4354   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6845    0.8415   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    1.2265   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.7907   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    3.2630   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444    4.5254   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    3.4587    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462    3.8232    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305    2.4217    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255    3.9985   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    3.4258   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.7952   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8958    5.9231    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022   -0.4505   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.5492    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.3397   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -2.5770    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871   -1.2543    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -3.2622    3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -6.1088    3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -7.8302    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -7.1640    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -4.8029   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.0213   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.7888   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.8454   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    0.5990   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.4395   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -1.9652   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.3078   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.8923   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.2652   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.3206   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.0330   -3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    2.3325    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    1.8047    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.2351    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.6046    4.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.8802    4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -1.1210    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.6571   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -1.5592    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -2.3742    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -2.6651    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6016   -4.6582    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373   -6.6680   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -6.2117    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7388   -1.3319    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308    0.4106   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3445   -0.8452   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2998    0.1709    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    1.4311   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2490    1.1877   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4478    3.4330   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7783    3.7612   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0815    3.1362   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2227    5.3860   -2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1531    5.6237   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0316    5.5802   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8812    3.3379   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4241    4.3145   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2123    2.5373   -2.5096 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
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 63130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H67N9O9/c1-27(2)12-7-6-8-16-39(57)50-36(23-29-17-19-31(56)20-18-29)41(59)54-38(26-55)43(61)52-35(22-28(3)4)40(58)53-37(24-30-25-49-33-14-10-9-13-32(30)33)42(60)51-34(44(62)63-5)15-11-21-48-45(46)47/h9-10,13-14,17-20,25,27-28,34-38,49,55-56H,6-8,11-12,15-16,21-24,26H2,1-5H3,(H,50,57)(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H4,46,47,48)/t34-,35+,36+,37-,38-/m0/s1

> <INCHI_KEY>
YCOJLQCEMMENET-CBNWJMNVSA-N

> <FORMULA>
C45H67N9O9

> <MOLECULAR_WEIGHT>
878.085

> <EXACT_MASS>
877.506174773

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
97.5485195949274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.31952252071839

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.130021338340484

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.492988518651645

> <JCHEM_PKA_STRONGEST_BASIC>
11.761392719292822

> <JCHEM_POLAR_SURFACE_AREA>
292.44999999999993

> <JCHEM_REFRACTIVITY>
236.7360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007426 (Tauramamide methyl ester)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   11.1711    0.6531   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    1.0576   -2.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    0.7538   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933    0.0741   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795    1.2549   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2366    2.6635   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    3.3562    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    3.4717    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    4.2983    0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    4.6534   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    3.9623   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    5.9349   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.3192   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007426 (Tauramamide methyl ester)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.171   0.653  -2.146  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.841   1.058  -2.117  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.914   0.754  -1.092  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.393   0.074  -0.164  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.580   1.255  -1.272  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.237   2.664  -0.998  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.309   3.356   0.264  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.614   3.472   0.974  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.555   4.298   0.396  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.352   4.653  -0.414  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.721   3.962  -1.589  0.00  0.00           N+0
HETATM   12  N   UNK     0      11.047   5.935  -0.269  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.517   0.319  -0.881  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.775   0.359   0.358  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.011   1.153   1.228  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.667  -0.617   0.445  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.882  -2.042   0.274  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.739  -2.732   1.255  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.529  -2.279   2.258  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.118  -3.310   2.916  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.698  -4.451   2.323  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.977  -5.798   2.583  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.394  -6.758   1.802  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.544  -6.445   0.782  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.265  -5.108   0.520  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.847  -4.123   1.293  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.487  -0.095  -0.133  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.327   0.330   0.472  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.264   0.263   1.724  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.169   0.864  -0.263  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.447  -0.044  -1.175  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.110  -0.692  -2.320  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.006  -1.558  -2.971  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.494   0.296  -3.422  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.154   1.292   0.716  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.540   0.379   1.498  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.378  -0.876   1.532  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.671   0.846   2.455  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.066   0.660   3.809  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.195   1.755   3.996  0.00  0.00           O+0
HETATM   41  N   UNK     0      -2.653  -0.222   2.119  0.00  0.00           N+0
HETATM   42  C   UNK     0      -3.741  -0.031   1.278  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.986   1.109   0.806  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.666  -1.137   0.868  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.738  -2.107   2.015  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.564  -3.303   1.684  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.882  -3.412   1.953  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.534  -4.583   1.535  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.840  -5.564   0.882  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.462  -6.742   0.446  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.480  -5.454   0.606  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.860  -4.308   1.020  0.00  0.00           C+0
HETATM   53  N   UNK     0      -5.928  -0.753   0.359  0.00  0.00           N+0
HETATM   54  C   UNK     0      -6.411   0.172  -0.567  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.777   0.981  -1.233  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.938   0.143  -0.745  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.465   1.207   0.187  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.932   1.222   0.210  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.668   1.689  -0.974  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.481   3.177  -1.182  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.347   3.677  -2.315  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.167   5.164  -2.461  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.824   3.451  -1.998  0.00  0.00           C+0
HETATM   64  H   UNK     0      11.674   1.248  -2.966  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.204  -0.435  -2.419  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.684   0.842  -1.178  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.403   1.226  -2.463  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.170   2.791  -1.455  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.814   3.263  -1.830  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.244   4.525  -0.134  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.404   3.459   0.914  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.446   3.823   2.059  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.030   2.422   1.193  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.126   3.999  -2.428  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.594   3.426  -1.585  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.670   6.795  -0.740  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.896   5.923   0.290  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.202  -0.451  -1.563  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.394  -0.549   1.615  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.231  -2.340  -0.747  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.863  -2.577   0.317  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.687  -1.254   2.540  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.763  -3.262   3.722  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.638  -6.109   3.372  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.586  -7.830   1.973  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.050  -7.164   0.121  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.604  -4.803  -0.272  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.540  -0.021  -1.216  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.491   1.789  -0.793  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.143  -0.845  -0.649  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.387   0.599  -1.643  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.885  -1.440  -2.104  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.308  -1.965  -3.932  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.274  -2.308  -2.192  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.870  -0.892  -3.063  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.770   0.265  -4.282  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.423   1.321  -3.014  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.469   0.033  -3.866  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.050   2.333   0.841  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.022   1.805   2.162  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.378  -0.235   3.782  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.738   0.605   4.656  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.013   1.880   4.983  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.458  -1.121   2.573  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.136  -1.657  -0.007  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.314  -1.559   2.837  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.796  -2.374   2.479  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.458  -2.665   2.489  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.602  -4.658   1.768  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.837  -6.668  -0.513  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.925  -6.212   0.110  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.803  -4.187   0.819  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.739  -1.332   0.840  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.131   0.411  -1.812  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.345  -0.845  -0.542  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.055   0.943   1.239  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.998   2.147  -0.113  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.221   1.891   1.110  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.300   0.171   0.518  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.764   1.431  -0.936  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.249   1.188  -1.899  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.448   3.433  -1.449  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.778   3.761  -0.282  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.082   3.136  -3.229  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.223   5.386  -2.969  0.00  0.00           H+0
HETATM  126  H   UNK     0     -11.153   5.624  -1.445  0.00  0.00           H+0
HETATM  127  H   UNK     0     -12.032   5.580  -3.033  0.00  0.00           H+0
HETATM  128  H   UNK     0     -12.881   3.338  -0.878  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.424   4.314  -2.305  0.00  0.00           H+0
HETATM  130  H   UNK     0     -13.212   2.537  -2.510  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   72   73                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   74   75                                                  
CONECT   12   10   76   77                                                  
CONECT   13    5   14   78                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27   79                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   26                                                  
CONECT   19   18   20   82                                                  
CONECT   20   19   21   83                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   84                                                  
CONECT   23   22   24   85                                                  
CONECT   24   23   25   86                                                  
CONECT   25   24   26   87                                                  
CONECT   26   25   18   21                                                  
CONECT   27   16   28   88                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35   89                                             
CONECT   31   30   32   90   91                                             
CONECT   32   31   33   34   92                                             
CONECT   33   32   93   94   95                                             
CONECT   34   32   96   97   98                                             
CONECT   35   30   36   99                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41  100                                             
CONECT   39   38   40  101  102                                             
CONECT   40   39  103                                                       
CONECT   41   38   42  104                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   53  105                                             
CONECT   45   44   46  106  107                                             
CONECT   46   45   47   52                                                  
CONECT   47   46   48  108                                                  
CONECT   48   47   49  109                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  110                                                       
CONECT   51   49   52  111                                                  
CONECT   52   51   46  112                                                  
CONECT   53   44   54  113                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  114  115                                             
CONECT   57   56   58  116  117                                             
CONECT   58   57   59  118  119                                             
CONECT   59   58   60  120  121                                             
CONECT   60   59   61  122  123                                             
CONECT   61   60   62   63  124                                             
CONECT   62   61  125  126  127                                             
CONECT   63   61  128  129  130                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   27                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   56                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   60                                                            
CONECT  124   61                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0007426 (Tauramamide methyl ester)

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SMILES for NP0007426 (Tauramamide methyl ester)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]
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INCHI for NP0007426 (Tauramamide methyl ester)
InChI=1S/C45H67N9O9/c1-27(2)12-7-6-8-16-39(57)50-36(23-29-17-19-31(56)20-18-29)41(59)54-38(26-55)43(61)52-35(22-28(3)4)40(58)53-37(24-30-25-49-33-14-10-9-13-32(30)33)42(60)51-34(44(62)63-5)15-11-21-48-45(46)47/h9-10,13-14,17-20,25,27-28,34-38,49,55-56H,6-8,11-12,15-16,21-24,26H2,1-5H3,(H,50,57)(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H4,46,47,48)/t34-,35+,36+,37-,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-methoxy-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-7-methyloctanimidateGenerator
TauramamideMeSH
Tauramamide ethyl esterMeSH
Chemical FormulaC45H67N9O9
Average Mass878.0850 Da
Monoisotopic Mass877.50617 Da
IUPAC Namemethyl (2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoate
Traditional Namemethyl (2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](CCCNC(N)=N)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)CCCCCC(C)C)C(=O)OC
InChI Identifier
InChI=1S/C45H67N9O9/c1-27(2)12-7-6-8-16-39(57)50-36(23-29-17-19-31(56)20-18-29)41(59)54-38(26-55)43(61)52-35(22-28(3)4)40(58)53-37(24-30-25-49-33-14-10-9-13-32(30)33)42(60)51-34(44(62)63-5)15-11-21-48-45(46)47/h9-10,13-14,17-20,25,27-28,34-38,49,55-56H,6-8,11-12,15-16,21-24,26H2,1-5H3,(H,50,57)(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H4,46,47,48)/t34-,35+,36+,37-,38-/m0/s1
InChI KeyYCOJLQCEMMENET-CBNWJMNVSA-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
BrevibacillusNPAtlas
Brevibacillus laterosporusLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.65ALOGPS
logP2.32ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)11.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area292.45 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity236.74 m³·mol⁻¹ChemAxon
Polarizability97.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA009363  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440235  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24762826  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Desjardine K, Pereira A, Wright H, Matainaho T, Kelly M, Andersen RJ: Tauramamide, a lipopeptide antibiotic produced in culture by Brevibacillus laterosporus isolated from a marine habitat: structure elucidation and synthesis. J Nat Prod. 2007 Dec;70(12):1850-3. doi: 10.1021/np070209r. Epub 2007 Nov 29. [PubMed:18044840  ]