Np mrd loader

Showing NP-Card for Bicornutin A1 (NP0011009)

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Record Information
Version2.0
Created at2021-01-05 20:47:22 UTC
Updated at2021-07-15 17:07:43 UTC
NP-MRD IDNP0011009
Secondary Accession NumbersNone
Natural Product Identification
Common NameBicornutin A1
Provided ByNPAtlasNPAtlas Logo
DescriptionBicornutin A1 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Bicornutin A1 is found in Xenorhabdus and Xenorhabdus budapestensis. Based on a literature review very few articles have been published on Bicornutin A1.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011009 (Bicornutin A1)


  Mrv1652307012121353D          

129128  0  0  0  0            999 V2000
    1.6680    4.3502   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    5.4016   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0402    5.6547   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    5.2289    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2412    3.9960    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0185    3.8305   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    4.0035   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    4.3116    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    3.8841   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8245    3.6636   -2.6633 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4709    2.9023   -1.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0960    1.5062   -0.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4105    0.7079   -1.8604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    1.1307   -2.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.8321   -3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0635    1.8870    3.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5777    1.4634    4.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7581   -0.5956    3.9486 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0011009 (Bicornutin A1)

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
    1.6680    4.3502   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    5.4016   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0402    5.6547   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    5.2289    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    3.9960    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0185    3.8305   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    4.0035   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    4.3116    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    3.8841   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5619    0.8321   -3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2943    1.3995   -3.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2262    2.8082    2.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    1.8870    3.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7394    0.7865    4.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -0.5956    3.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6065   -2.3498    5.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9561   -2.2205    5.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.9727    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    1.2031    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.2294    2.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.0062    1.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2463   -1.8545    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2515   -4.0523   -4.7970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -2.2280   -5.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011009 (Bicornutin A1)


  Mrv1652307012121353D          

129128  0  0  0  0            999 V2000
    1.6680    4.3502   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    5.4016   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0402    5.6547   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    5.2289    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2412    3.9960    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0185    3.8305   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    4.0035   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    4.3116    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    3.8841   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8245    3.6636   -2.6633 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4709    2.9023   -1.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0960    1.5062   -0.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4105    0.7079   -1.8604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    1.1307   -2.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.8321   -3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.0417   -4.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    1.3995   -3.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    2.7725    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.8480    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.8082    2.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    1.8870    3.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5777    1.4634    4.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7394    0.7865    4.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7581   -0.5956    3.9486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0372   -1.5420    4.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -2.3498    5.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -3.6754    5.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -2.2205    5.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.9727    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    1.2031    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.2294    2.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.0062    1.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2463   -1.8545    2.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4475   -1.2846    2.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3617   -0.4279    4.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7084    0.8203    3.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.8444    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    3.0496    3.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    1.7323    3.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -1.9668    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -2.6146    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -2.1307   -0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -3.0201   -1.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7999   -3.0573   -2.5331 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9643   -3.9409   -3.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5576   -3.8783   -4.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9376   -4.3455   -4.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.5705   -4.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -4.0523   -4.7970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -2.2280   -5.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -2.3753   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.1516   -0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -3.1664   -1.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -2.5969   -1.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5647   -3.6055   -1.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6618   -4.7033   -0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9575   -4.3014    0.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9773   -3.4525    1.2486 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4823    4.7473   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.0263    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    3.5075   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    6.3575    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    5.8903   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    6.5342   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    4.7935   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    6.0916    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    5.3498    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    4.1391    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    3.5709   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    4.8881   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    3.7415   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    4.0671   -2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841    2.8852   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    3.3262   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.9601   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    1.3891    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.3183   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    0.4424   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -0.2171   -4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.5082   -5.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.7836   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    2.3877   -3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    3.7224    3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    2.6043    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    0.7044    4.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    2.2958    5.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0605    0.5906    5.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.8659    3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.4540    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -4.5085    5.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -3.7551    6.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -2.7892    5.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -1.5022    6.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.5243    3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.3568    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -2.6813    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -2.5022    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103   -2.0919    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -0.6865    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.2123    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.9350    4.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    3.7453    3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    3.3209    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    1.9615    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    1.4339    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.5459   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -4.0057   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 58129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([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)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H71N19O5/c1-20(2)19-25(53-26(54)21(36)9-5-15-46-31(37)38)30(58)52-24(12-8-18-49-34(43)44)29(57)51-23(11-7-17-48-33(41)42)28(56)50-22(10-6-16-47-32(39)40)27(55)45-14-4-3-13-35/h20-25H,3-19,35-36H2,1-2H3,(H,45,55)(H,50,56)(H,51,57)(H,52,58)(H,53,54)(H4,37,38,46)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)/t21-,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
YHRZRWLQHQGLJN-VMAPGKTHSA-N

> <FORMULA>
C34H71N19O5

> <MOLECULAR_WEIGHT>
826.07

> <EXACT_MASS>
825.588556462

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
87.57298970091882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-N-(1-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)-4-methylpentanamide

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-6.452594440499428

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.224463822409518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2323281372987

> <JCHEM_PKA_STRONGEST_BASIC>
11.549760273794389

> <JCHEM_POLAR_SURFACE_AREA>
455.1399999999999

> <JCHEM_REFRACTIVITY>
220.0712

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-N-(1-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011009 (Bicornutin A1)

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
    1.6680    4.3502   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    5.4016   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0402    5.6547   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    5.2289    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    3.9960    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0185    3.8305   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    4.0035   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    4.3116    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    3.8841   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8245    3.6636   -2.6633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    2.9023   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    1.5062   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    0.7079   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.1307   -2.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.8321   -3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.0417   -4.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    1.3995   -3.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    2.7725    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.8480    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.8082    2.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    1.8870    3.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5777    1.4634    4.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011009 (Bicornutin A1)

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       1.668   4.350  -0.190  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.620   5.402  -0.075  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.040   5.655  -1.450  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.393   5.229   0.970  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.241   3.996   0.938  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.018   3.830  -0.242  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.423   4.003  -0.260  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.966   4.312   0.865  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.358   3.884  -1.375  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.825   3.664  -2.663  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.471   2.902  -1.105  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.096   1.506  -0.827  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.410   0.708  -1.860  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.161   1.131  -2.348  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.562   0.832  -3.433  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.128  -0.042  -4.383  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.294   1.399  -3.700  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.450   2.773   1.350  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.516   1.848   0.505  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.226   2.808   2.561  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.063   1.887   3.250  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.578   1.463   4.564  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.739   0.787   4.598  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.758  -0.596   3.949  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.037  -1.542   4.608  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.607  -2.350   5.182  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.058  -3.675   5.481  0.00  0.00           N+0
HETATM   28  N   UNK     0       1.956  -2.220   5.706  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.761   0.973   2.357  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.814   1.203   1.098  0.00  0.00           O+0
HETATM   31  N   UNK     0       2.447  -0.229   2.730  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.135  -1.006   1.736  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.246  -1.855   2.212  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.447  -1.285   2.834  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.362  -0.428   4.030  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.708   0.820   3.786  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.358   1.844   3.308  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.695   3.050   3.082  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.748   1.732   3.008  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.171  -1.967   1.062  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.375  -2.615   1.775  0.00  0.00           O+0
HETATM   42  N   UNK     0       2.162  -2.131  -0.321  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.332  -3.020  -1.102  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.800  -3.057  -2.533  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.964  -3.941  -3.393  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.558  -3.878  -4.819  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.938  -4.346  -4.699  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.930  -3.571  -4.920  0.00  0.00           C+0
HETATM   49  N   UNK     0       5.252  -4.052  -4.797  0.00  0.00           N+0
HETATM   50  N   UNK     0       3.694  -2.228  -5.290  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.045  -2.375  -1.152  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.085  -1.152  -0.945  0.00  0.00           O+0
HETATM   53  N   UNK     0      -1.181  -3.166  -1.418  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.504  -2.597  -1.480  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.565  -3.606  -1.765  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.662  -4.703  -0.772  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.958  -4.301   0.633  0.00  0.00           C+0
HETATM   58  N   UNK     0      -2.977  -3.453   1.249  0.00  0.00           N+0
HETATM   59  H   UNK     0       2.482   4.747  -0.854  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.154   4.026   0.725  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.220   3.507  -0.787  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.188   6.357   0.180  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.042   5.890  -1.347  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.511   6.534  -1.951  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.228   4.793  -2.117  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.123   6.092   0.874  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.013   5.350   1.990  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.963   4.139   1.797  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.562   3.571  -1.136  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.909   4.888  -1.449  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.480   3.741  -3.446  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.875   4.067  -2.826  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.084   2.885  -2.059  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.186   3.326  -0.347  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.079   0.960  -0.618  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.580   1.389   0.187  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.233  -0.318  -1.380  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.122   0.442  -2.700  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.147  -0.217  -4.380  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.536  -0.508  -5.085  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.459   0.784  -3.617  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.144   2.388  -3.969  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.084   3.722   3.124  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.989   2.604   3.530  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.328   0.704   4.962  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.671   2.296   5.298  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.571   1.391   4.183  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.061   0.591   5.663  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.827  -0.866   3.701  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.318  -0.454   2.902  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.463  -4.508   5.030  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.726  -3.755   6.142  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.750  -2.789   5.386  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.084  -1.502   6.443  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.421  -0.524   3.702  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.476  -0.357   0.878  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.861  -2.681   2.903  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.635  -2.502   1.341  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.210  -2.092   3.089  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.032  -0.687   2.052  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.404  -0.212   4.386  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.875  -0.935   4.907  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.420   3.745   3.834  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.431   3.321   2.108  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.066   1.962   2.022  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.403   1.434   3.753  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.836  -1.546  -0.889  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.161  -4.006  -0.634  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.893  -3.322  -2.602  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.755  -2.034  -2.996  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.056  -3.478  -3.490  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.960  -4.958  -2.992  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.549  -2.834  -5.134  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.927  -4.539  -5.420  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.665  -4.771  -5.449  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.922  -3.737  -4.048  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.624  -1.916  -6.294  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.581  -1.493  -4.543  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.062  -4.193  -1.554  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.768  -2.038  -0.565  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.558  -1.818  -2.303  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.503  -3.972  -2.813  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.549  -3.046  -1.744  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.712  -5.296  -0.741  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.510  -5.365  -1.097  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.950  -3.804   0.741  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.020  -5.238   1.242  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.343  -2.778   1.933  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.146  -3.950   1.587  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3    4   62                                             
CONECT    3    2   63   64   65                                             
CONECT    4    2    5   66   67                                             
CONECT    5    4    6   18   68                                             
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   70                                             
CONECT   10    9   71   72                                                  
CONECT   11    9   12   73   74                                             
CONECT   12   11   13   75   76                                             
CONECT   13   12   14   77   78                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   79   80                                                  
CONECT   17   15   81   82                                                  
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   83                                                  
CONECT   21   20   22   29   84                                             
CONECT   22   21   23   85   86                                             
CONECT   23   22   24   87   88                                             
CONECT   24   23   25   89   90                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   91   92                                                  
CONECT   28   26   93   94                                                  
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   95                                                  
CONECT   32   31   33   40   96                                             
CONECT   33   32   34   97   98                                             
CONECT   34   33   35   99  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37  103  104                                                  
CONECT   39   37  105  106                                                  
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  107                                                  
CONECT   43   42   44   51  108                                             
CONECT   44   43   45  109  110                                             
CONECT   45   44   46  111  112                                             
CONECT   46   45   47  113  114                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  115  116                                                  
CONECT   50   48  117  118                                                  
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  119                                                  
CONECT   54   53   55  120  121                                             
CONECT   55   54   56  122  123                                             
CONECT   56   55   57  124  125                                             
CONECT   57   56   58  126  127                                             
CONECT   58   57  128  129                                                  
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  256    0
END
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3D PDB for NP0011009 (Bicornutin A1)

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SMILES for NP0011009 (Bicornutin A1)
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([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)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H]
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INCHI for NP0011009 (Bicornutin A1)
InChI=1S/C34H71N19O5/c1-20(2)19-25(53-26(54)21(36)9-5-15-46-31(37)38)30(58)52-24(12-8-18-49-34(43)44)29(57)51-23(11-7-17-48-33(41)42)28(56)50-22(10-6-16-47-32(39)40)27(55)45-14-4-3-13-35/h20-25H,3-19,35-36H2,1-2H3,(H,45,55)(H,50,56)(H,51,57)(H,52,58)(H,53,54)(H4,37,38,46)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)/t21-,22+,23-,24-,25+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-N-[(1S)-1-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-4-methylpentanimidateGenerator
Chemical FormulaC34H71N19O5
Average Mass826.0700 Da
Monoisotopic Mass825.58856 Da
IUPAC Name(2R)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-N-(1-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)-4-methylpentanamide
Traditional Name(2R)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-N-(1-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)-4-methylpentanamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCCCCN
InChI Identifier
InChI=1S/C34H71N19O5/c1-20(2)19-25(53-26(54)21(36)9-5-15-46-31(37)38)30(58)52-24(12-8-18-49-34(43)44)29(57)51-23(11-7-17-48-33(41)42)28(56)50-22(10-6-16-47-32(39)40)27(55)45-14-4-3-13-35/h20-25H,3-19,35-36H2,1-2H3,(H,45,55)(H,50,56)(H,51,57)(H,52,58)(H,53,54)(H4,37,38,46)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)/t21-,22+,23-,24-,25+/m0/s1
InChI KeyYHRZRWLQHQGLJN-VMAPGKTHSA-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
XenorhabdusNPAtlas
Xenorhabdus budapestensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Arginine or derivatives
    • 

  • Leucine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboximidamide
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Imine
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP-1.8ALOGPS
logP-6.5ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.23ChemAxon
pKa (Strongest Basic)11.55ChemAxon
Physiological Charge6ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area455.14 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity220.07 m³·mol⁻¹ChemAxon
Polarizability87.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA024816  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720634  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References