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Showing NP-Card for Crochelin D (NP0017237)

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Record Information
Version2.0
Created at2021-01-06 02:00:15 UTC
Updated at2021-07-15 17:24:56 UTC
NP-MRD IDNP0017237
Secondary Accession NumbersNone
Natural Product Identification
Common NameCrochelin D
Provided ByNPAtlasNPAtlas Logo
Description(2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1,3-dihydroxy-2-({1,3,5-trihydroxy-4-[(1-hydroxydec-5-en-1-ylidene)amino]pentylidene}amino)propylidene]amino}-2-hydroxypropanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Crochelin D is found in bacterium. Based on a literature review very few articles have been published on (2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1,3-dihydroxy-2-({1,3,5-trihydroxy-4-[(1-hydroxydec-5-en-1-ylidene)amino]pentylidene}amino)propylidene]amino}-2-hydroxypropanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017237 (Crochelin D)


  Mrv1652307042107253D          

124123  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0017237 (Crochelin D)

     RDKit          3D

124123  0  0  0  0  0  0  0  0999 V2000
   14.6394   -1.1805   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7906    0.0689   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    0.0062   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7993    1.1415   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8520    1.3874   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    0.7960    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927   -0.4698    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882   -1.4629    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1934   -1.0874   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0017237 (Crochelin D)


  Mrv1652307042107253D          

124123  0  0  0  0            999 V2000
   14.6394   -1.1805   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7906    0.0689   -0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7345    0.0062   -1.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7993    1.1415   -1.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8520    1.3874   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    0.7960    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927   -0.4698    1.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6882   -1.4629    1.3816 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.6414   -3.2160   -0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4626    0.1962   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140    0.0654   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2735    0.6004   -1.3896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843    0.7798   -2.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6461    1.1794   -3.7297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6915    0.2110   -4.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6068   -0.2055   -3.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6515   -1.1339   -3.5353 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0858    2.4798    1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8788    2.4409    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    3.6930    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    3.7472    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    4.8875    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5373   -1.6019   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088   -0.9817   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   -1.9677    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390    0.3086    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5226    0.9109   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996   -1.0072   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520    0.1125   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4145    2.0688   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953    1.0263   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    2.3955   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    1.3850    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3699   -0.3154    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5350   -1.0635    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1947   -2.3226    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -1.0787    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394   -2.5584   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -2.8575    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -2.5984   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248    0.2665   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -0.4286   -4.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897   -0.7368   -4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465   -2.3914   -5.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.4576   -3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -3.0098   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159   -1.4736   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    0.2418   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.6589    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.2763   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -2.2770    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -2.5216    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -3.5087    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -0.5922    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    1.4613    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    2.8251    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    1.0845    3.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    3.4604    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379    3.0083    3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    4.2362    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    3.5803    4.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221    5.0580    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    5.2671    2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    1.3896    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.1521    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3984    1.3349    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2250    0.1402    2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6580   -0.3787   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2882    0.1214    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8564   -1.9108    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6105   -2.2867    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706   -2.9445    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9575   -4.1872   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8222    1.5241   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1408   -0.1609   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744    2.1593   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0889    0.5982   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4442   -1.0322   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2509   -2.0698   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.4331    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4536    5.7741    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0017237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/b6-5-/t23-,24-,25-,26-,27-,30-,31+/m0/s1

> <INCHI_KEY>
BMJKETJRCKATKC-YSUDGMSFSA-N

> <FORMULA>
C36H65N9O14

> <MOLECULAR_WEIGHT>
847.965

> <EXACT_MASS>
847.465097809

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.61186139119243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}-3-[(2S)-2-[(3S,4S)-4-[(5Z)-dec-5-enamido]-3,5-dihydroxypentanamido]-3-hydroxypropanamido]-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.75

> <JCHEM_LOGP>
-9.571571789663722

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.456303089451985

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1082982061094326

> <JCHEM_PKA_STRONGEST_BASIC>
10.057407539265187

> <JCHEM_POLAR_SURFACE_AREA>
385.4

> <JCHEM_REFRACTIVITY>
209.80340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}-3-[(2S)-2-[(3S,4S)-4-[(5Z)-dec-5-enamido]-3,5-dihydroxypentanamido]-3-hydroxypropanamido]-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017237 (Crochelin D)

     RDKit          3D

124123  0  0  0  0  0  0  0  0999 V2000
   14.6394   -1.1805   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7906    0.0689   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    0.0062   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7993    1.1415   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8520    1.3874   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    0.7960    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927   -0.4698    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882   -1.4629    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -1.9837    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934   -1.0874   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    0.1038   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -1.5961   -1.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.8042   -2.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1440   -1.0603   -4.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -2.3856   -4.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -1.0665   -2.5169 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0630   -2.4154   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -0.7778   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -1.0046   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.3044   -1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.8905    0.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -1.1032    0.6221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3397   -2.3999    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -3.5022    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.0241    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.8828    1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.1101    1.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.2377    2.2494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4541    0.8955    2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.3080    2.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.8213    2.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    1.6849    2.9672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5692    2.9970    2.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0017237 (Crochelin D)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      14.639  -1.181  -0.579  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.791   0.069  -0.471  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.735   0.006  -1.562  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.799   1.141  -1.583  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.852   1.387  -0.526  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.444   0.796   0.538  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.793  -0.470   1.148  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.688  -1.463   1.382  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.973  -1.984   0.210  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.193  -1.087  -0.629  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.992   0.104  -0.389  0.00  0.00           O+0
HETATM   12  N   UNK     0       7.607  -1.596  -1.829  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.842  -0.804  -2.734  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.144  -1.060  -4.174  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.899  -2.386  -4.541  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.355  -1.067  -2.517  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.063  -2.415  -2.769  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.991  -0.778  -1.053  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.546  -1.005  -0.831  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.838  -1.304  -1.832  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.970  -0.891   0.451  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.555  -1.103   0.622  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.340  -2.400   1.437  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.858  -3.502   0.805  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.862  -0.024   1.334  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.608   0.883   1.851  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.522   0.110   1.499  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.088   1.238   2.249  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.454   0.896   2.627  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.699  -0.308   2.941  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.490   1.821   2.647  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.873   1.685   2.967  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.569   2.997   2.940  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.946   3.970   3.946  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.704   5.197   3.859  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.527   0.744   1.955  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.692   0.091   1.274  0.00  0.00           O+0
HETATM   38  N   UNK     0      -6.881   0.706   1.889  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.830  -0.102   1.094  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.205   0.190   1.486  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.399  -0.478   1.029  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.636  -1.883   1.463  0.00  0.00           C+0
HETATM   43  N   UNK     0      -9.641  -2.827   1.105  0.00  0.00           N+0
HETATM   44  O   UNK     0      -8.670  -3.170   2.008  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.705  -3.483  -0.156  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.641  -3.216  -0.931  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.463   0.196  -0.323  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.214   0.065  -0.605  0.00  0.00           O+0
HETATM   49  N   UNK     0      -8.274   0.600  -1.390  0.00  0.00           N+0
HETATM   50  C   UNK     0      -7.684   0.780  -2.687  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.646   1.179  -3.730  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.691   0.211  -4.105  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.607  -0.206  -3.032  0.00  0.00           C+0
HETATM   54  N   UNK     0     -11.652  -1.134  -3.535  0.00  0.00           N+0
HETATM   55  C   UNK     0      -1.086   2.480   1.372  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.879   2.441   0.282  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.027   3.693   2.183  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.411   3.747   3.278  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.663   4.888   1.776  0.00  0.00           O+0
HETATM   60  H   UNK     0      14.537  -1.602  -1.586  0.00  0.00           H+0
HETATM   61  H   UNK     0      15.709  -0.982  -0.283  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.304  -1.968   0.136  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.439   0.309   0.520  0.00  0.00           H+0
HETATM   64  H   UNK     0      14.523   0.911  -0.724  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.300  -1.007  -1.686  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.352   0.113  -2.524  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.415   2.069  -1.808  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.195   1.026  -2.547  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.320   2.396  -0.694  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.679   1.385   1.147  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.370  -0.315   2.108  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.535  -1.063   0.524  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.195  -2.323   1.938  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.951  -1.079   2.140  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.739  -2.558  -0.403  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.312  -2.857   0.569  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.745  -2.598  -2.054  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.025   0.267  -2.493  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.481  -0.429  -4.797  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.190  -0.737  -4.408  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.646  -2.391  -5.512  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.698  -0.458  -3.147  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.293  -3.010  -2.002  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.616  -1.474  -0.457  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.242   0.242  -0.759  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.573  -0.659   1.259  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.068  -1.276  -0.351  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.713  -2.277   2.477  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.237  -2.522   1.515  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.853  -3.509   0.775  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.160  -0.592   1.087  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.426   1.461   3.077  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.204   2.825   2.357  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.029   1.085   3.907  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.324   3.460   1.936  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.638   3.008   3.138  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.904   4.236   3.634  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.013   3.580   4.966  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.522   5.058   4.525  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.088   5.267   2.894  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.413   1.390   2.553  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.476  -1.152   1.214  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.398   1.335   1.339  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.225   0.140   2.645  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.658  -0.379  -0.072  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.288   0.121   1.502  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.856  -1.911   2.583  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.611  -2.287   1.018  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.971  -2.945   2.938  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.957  -4.187  -0.417  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.252   0.832  -1.224  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.822   1.524  -2.610  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.141  -0.161  -3.006  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.174   2.159  -3.461  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.034   1.501  -4.634  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.239   0.630  -5.003  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.166  -0.728  -4.506  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.089   0.598  -2.492  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.024  -0.863  -2.326  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.444  -1.032  -2.875  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.251  -2.070  -3.616  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.013   2.433   0.912  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.895   3.272  -0.221  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.454   5.774   2.230  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69                                                  
CONECT    6    5    7   70                                                  
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   77                                                  
CONECT   13   12   14   16   78                                             
CONECT   14   13   15   79   80                                             
CONECT   15   14   81                                                       
CONECT   16   13   17   18   82                                             
CONECT   17   16   83                                                       
CONECT   18   16   19   84   85                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   86                                                  
CONECT   22   21   23   25   87                                             
CONECT   23   22   24   88   89                                             
CONECT   24   23   90                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   91                                                  
CONECT   28   27   29   55   92                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   93                                                  
CONECT   32   31   33   36   94                                             
CONECT   33   32   34   95   96                                             
CONECT   34   33   35   97   98                                             
CONECT   35   34   99  100                                                  
CONECT   36   32   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  101                                                  
CONECT   39   38   40   47  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40   42  105  106                                             
CONECT   42   41   43  107  108                                             
CONECT   43   42   44   45                                                  
CONECT   44   43  109                                                       
CONECT   45   43   46  110                                                  
CONECT   46   45                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  111                                                  
CONECT   50   49   51  112  113                                             
CONECT   51   50   52  114  115                                             
CONECT   52   51   53  116  117                                             
CONECT   53   52   54  118  119                                             
CONECT   54   53  120  121                                                  
CONECT   55   28   56   57  122                                             
CONECT   56   55  123                                                       
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57  124                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   59                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  246    0
END
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3D PDB for NP0017237 (Crochelin D)

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SMILES for NP0017237 (Crochelin D)
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
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INCHI for NP0017237 (Crochelin D)
InChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/b6-5-/t23-,24-,25-,26-,27-,30-,31+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1,3-dihydroxy-2-({1,3,5-trihydroxy-4-[(1-hydroxydec-5-en-1-ylidene)amino]pentylidene}amino)propylidene]amino}-2-hydroxypropanoateGenerator
Chemical FormulaC36H65N9O14
Average Mass847.9650 Da
Monoisotopic Mass847.46510 Da
IUPAC Name(2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}-3-[(2S)-2-[(3S,4S)-4-[(5Z)-dec-5-enamido]-3,5-dihydroxypentanamido]-3-hydroxypropanamido]-2-hydroxypropanoic acid
Traditional Name(2R,3S)-3-{[(1S)-3-amino-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}-3-[(2S)-2-[(3S,4S)-4-[(5Z)-dec-5-enamido]-3,5-dihydroxypentanamido]-3-hydroxypropanamido]-2-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC=CCCCC(=O)NC(CO)C(O)CC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN
InChI Identifier
InChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/t23-,24-,25?,26-,27?,30-,31+/m0/s1
InChI KeyBMJKETJRCKATKC-YSUDGMSFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacterium; sewage; soilNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Hybrid peptide
    • 

  • Hydroxy acid
    • 

  • Alpha-hydroxy acid
    • 

  • Amino acid
    • 

  • Secondary alcohol
    • 

  • Hydroxamic acid
    • 

  • Amino acid or derivatives
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Alcohol
    • 

  • 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-3.8ALOGPS
logP-9.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)10.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area385.4 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity209.8 m³·mol⁻¹ChemAxon
Polarizability88.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA024389  
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 Compound139591526  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References