Np mrd loader

Showing NP-Card for Enopeptin A (NP0007229)

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Record Information
Version2.0
Created at2020-12-09 04:04:39 UTC
Updated at2021-07-15 16:57:01 UTC
NP-MRD IDNP0007229
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnopeptin A
Provided ByNPAtlasNPAtlas Logo
Description Enopeptin A is found in Streptomyces and Streptomyces sp. RK-1051. Enopeptin A was first documented in 1991 (PMID: 1778798). Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-N'-[(1S)-1-{[(3S,7S,9R,13S,16S,19S)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]Docos-14-en-3-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]dodeca-2,4,6,8,10-pentaenediimidic acid (PMID: 7928680).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007229 (Enopeptin A)


  Mrv1652307012119503D          

122126  0  0  0  0            999 V2000
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   -7.8233   -1.7400    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0235   -2.2263    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0007229 (Enopeptin A)

     RDKit          3D

122126  0  0  0  0  0  0  0  0999 V2000
   -9.7564    0.0882    3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7409    0.4004    2.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8297   -0.6873    2.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -1.7400    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675   -2.7495    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6634   -1.8108    0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0235   -2.2263    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -2.6331   -0.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731   -3.2646   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069   -2.8944   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007229 (Enopeptin A)


  Mrv1652307012119503D          

122126  0  0  0  0            999 V2000
   -9.7564    0.0882    3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7409    0.4004    2.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8297   -0.6873    2.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -1.7400    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675   -2.7495    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6634   -1.8108    0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0235   -2.2263    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -2.6331   -0.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731   -3.2646   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069   -2.8944   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437   -4.1121   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -1.8253   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6188   -1.1186   -2.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2528   -1.4592   -2.7615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0462   -2.8332   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3165   -2.4126   -0.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9950   -1.4245    1.3115 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0780   -0.2869    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5556    0.9206   -0.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1800    1.3779   -1.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3522    0.9446   -5.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9601   -1.2118   -4.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.6408   -3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.6891   -0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.6934   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    2.7772    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.5324   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    0.3692   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6397   -0.6545   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9282   -1.4631   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3405   -1.1871    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6891   -1.6392    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5975   -2.4910    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572   -0.3295    0.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1915    0.2130    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4174    1.4903    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5460    2.5536    1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8610    1.6047    1.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0195    0.1916    2.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4396   -0.5642    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8873   -1.5402    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.8440    2.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7008    0.5816    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    1.4720    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    2.2855    3.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    1.5487    1.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5490    2.3138    0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9528    3.7208    0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9980    4.1389   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    3.6941    2.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9932    2.2883    2.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1525    1.7317    2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230    2.4471    3.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3550    0.4437    4.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3865    0.5290    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449   -0.7150    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7621   -0.7945   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6223   -2.8511    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8999   -2.8661    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004   -3.6557   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1913   -2.5327   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3943   -4.0598   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7587   -0.0014   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1487   -1.5469   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C(\[H])=C(/[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N3C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)OC2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/b6-5+,9-7?,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
ODKIYTBYJKALOK-BKZRIAMSSA-N

> <FORMULA>
C47H57N7O11

> <MOLECULAR_WEIGHT>
896.011

> <EXACT_MASS>
895.411605683

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
96.50062097804775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,8E,10E)-N'-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-N-[(1S)-2-phenyl-1-{[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docosan-3-yl]carbamoyl}ethyl]dodeca-2,4,6,8,10-pentaenediamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
0.3577504063333308

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.138517024930618

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.040917744947539

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5196547528542589

> <JCHEM_POLAR_SURFACE_AREA>
240.92999999999995

> <JCHEM_REFRACTIVITY>
244.29380000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,8E,10E)-N'-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-N-[(1S)-2-phenyl-1-{[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docosan-3-yl]carbamoyl}ethyl]dodeca-2,4,6,8,10-pentaenediamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007229 (Enopeptin A)

     RDKit          3D

122126  0  0  0  0  0  0  0  0999 V2000
   -9.7564    0.0882    3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7409    0.4004    2.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8297   -0.6873    2.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -1.7400    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675   -2.7495    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6634   -1.8108    0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0235   -2.2263    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -2.6331   -0.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731   -3.2646   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069   -2.8944   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437   -4.1121   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -1.8253   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6188   -1.1186   -2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -1.4592   -2.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.8332   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -2.4126   -0.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.4788    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.6757    0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.4245    1.3115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4317   -0.2899    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.2869    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -1.2840    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.9206   -0.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1800    1.3779   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    0.6682   -3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.4766   -4.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    0.9446   -5.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.4013   -5.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -1.2118   -4.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.6408   -3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.6891   -0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.6934   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    2.7772    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.5324   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    0.3692   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007229 (Enopeptin A)

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      -9.756   0.088   3.715  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.741   0.400   2.601  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.830  -0.687   2.480  0.00  0.00           N+0
HETATM    4  C   UNK     0      -7.823  -1.740   1.552  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.067  -2.749   1.725  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.663  -1.811   0.303  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.024  -2.226   0.774  0.00  0.00           C+0
HETATM    8  N   UNK     0      -8.098  -2.633  -0.712  0.00  0.00           N+0
HETATM    9  C   UNK     0      -8.973  -3.265  -1.719  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.707  -2.894  -0.842  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.344  -4.112  -0.955  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.660  -1.825  -0.852  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.619  -1.119  -2.197  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.253  -1.459  -2.761  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.046  -2.833  -2.071  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.316  -2.413  -0.697  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.591  -2.479   0.491  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.408  -3.676   0.943  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.995  -1.425   1.312  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.432  -0.290   0.567  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.078  -0.287   0.101  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.374  -1.284   0.288  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.556   0.921  -0.572  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.180   1.378  -1.786  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.173   0.668  -3.054  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.360   1.477  -4.228  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.352   0.945  -5.471  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.150  -0.401  -5.660  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.960  -1.212  -4.542  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.979  -0.641  -3.264  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.919   0.689  -0.670  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.797   1.693  -0.195  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.303   2.777   0.205  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.215   1.532  -0.120  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.868   0.369  -0.444  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.289   0.396  -0.286  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.443   0.393  -0.166  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.854   0.421  -0.009  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.640  -0.655  -0.247  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.040  -0.480  -0.032  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.928  -1.463  -0.211  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.341  -1.187   0.050  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.306  -2.059  -0.070  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.689  -1.639   0.244  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.598  -2.491   0.163  0.00  0.00           O+0
HETATM   46  N   UNK     0      14.957  -0.330   0.634  0.00  0.00           N+0
HETATM   47  C   UNK     0      16.192   0.213   1.059  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.417   1.490   1.402  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.546   2.554   1.416  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.861   1.605   1.810  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.020   0.192   2.462  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.440  -0.564   1.281  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.887  -1.540   0.688  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.796  -0.844   2.409  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.701   0.582   2.421  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.699   1.472   2.615  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.656   2.285   3.605  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.863   1.549   1.724  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.549   2.314   0.446  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.953   3.721   0.728  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.998   4.139  -0.306  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.640   3.694   2.064  0.00  0.00           C+0
HETATM   63  N   UNK     0      -6.993   2.288   2.277  0.00  0.00           N+0
HETATM   64  C   UNK     0      -8.152   1.732   2.850  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.823   2.447   3.702  0.00  0.00           O+0
HETATM   66  H   UNK     0     -10.041  -0.984   3.686  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.693   0.674   3.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.355   0.444   4.681  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.386   0.529   1.678  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.045  -0.715   3.201  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.762  -0.795  -0.139  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.622  -2.851   0.108  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.646  -1.359   1.149  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.900  -2.866   1.709  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.900  -3.656  -1.364  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.191  -2.533  -2.543  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.394  -4.060  -2.288  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.915  -1.100  -0.129  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.427  -1.482  -2.852  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.759  -0.001  -2.079  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.241  -1.528  -3.838  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.526  -0.748  -2.318  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.090  -3.270  -2.264  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.819  -3.483  -2.503  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.054  -1.893   1.768  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.020   0.531   0.408  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.648   1.764   0.195  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.329   1.562  -1.598  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.875   2.478  -1.991  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.526   2.545  -4.080  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.501   1.518  -6.388  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.123  -0.920  -6.609  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.780  -2.289  -4.626  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.818  -1.310  -2.395  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.301  -0.167  -1.078  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.862   2.333   0.207  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.274  -0.416  -0.780  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.415  -0.984  -0.647  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.340   1.740   0.220  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.443   1.300   0.310  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.149  -1.547  -0.574  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.458   0.483   0.282  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.574  -2.432  -0.529  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.578  -0.182   0.357  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.117  -3.053  -0.382  0.00  0.00           H+0
HETATM  106  H   UNK     0      14.168   0.402   0.607  0.00  0.00           H+0
HETATM  107  H   UNK     0      14.782   2.547   0.722  0.00  0.00           H+0
HETATM  108  H   UNK     0      18.543   1.661   0.960  0.00  0.00           H+0
HETATM  109  H   UNK     0      18.025   2.354   2.588  0.00  0.00           H+0
HETATM  110  H   UNK     0      19.039  -0.072   2.599  0.00  0.00           H+0
HETATM  111  H   UNK     0      17.360   0.071   3.308  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.849  -1.180   2.462  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.336  -1.129   3.384  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.142   0.545   1.403  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.170   1.923  -0.404  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.474   2.306   0.155  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.089   4.437   0.715  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.766   5.099  -0.745  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.038   3.398  -1.147  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.017   4.168   0.105  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.502   4.352   2.026  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.875   4.010   2.817  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   64   69                                             
CONECT    3    2    4   70                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   71                                             
CONECT    7    6   72   73   74                                             
CONECT    8    6    9   10                                                  
CONECT    9    8   75   76   77                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   81   82                                             
CONECT   15   14   16   83   84                                             
CONECT   16   15   17   12                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   54   85                                             
CONECT   20   19   21   86                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31   87                                             
CONECT   24   23   25   88   89                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   90                                                  
CONECT   27   26   28   91                                                  
CONECT   28   27   29   92                                                  
CONECT   29   28   30   93                                                  
CONECT   30   29   25   94                                                  
CONECT   31   23   32   95                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   96                                                  
CONECT   35   34   36   97                                                  
CONECT   36   35   37   98                                                  
CONECT   37   36   38   99                                                  
CONECT   38   37   39  100                                                  
CONECT   39   38   40  101                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42  103                                                  
CONECT   42   41   43  104                                                  
CONECT   43   42   44  105                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  106                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  107                                                       
CONECT   50   48   51  108  109                                             
CONECT   51   50   52  110  111                                             
CONECT   52   51   53   47                                                  
CONECT   53   52                                                            
CONECT   54   19   55  112  113                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63  114                                             
CONECT   59   58   60  115  116                                             
CONECT   60   59   61   62  117                                             
CONECT   61   60  118  119  120                                             
CONECT   62   60   63  121  122                                             
CONECT   63   62   64   58                                                  
CONECT   64   63   65    2                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   46                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   54                                                            
CONECT  113   54                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   59                                                            
CONECT  117   60                                                            
CONECT  118   61                                                            
CONECT  119   61                                                            
CONECT  120   61                                                            
CONECT  121   62                                                            
CONECT  122   62                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  252    0
END
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3D PDB for NP0007229 (Enopeptin A)

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SMILES for NP0007229 (Enopeptin A)
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C(\[H])=C(/[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N3C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)OC2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)C([H])([H])C1([H])[H]
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INCHI for NP0007229 (Enopeptin A)
InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/b6-5+,9-7?,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,36+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E,4E,6E,8E,10E)-N-(2-Hydroxy-5-oxocyclopent-1-en-1-yl)-n'-[(1S)-1-{[(3S,7S,9R,13S,16S,19S)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0,]docos-14-en-3-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]dodeca-2,4,6,8,10-pentaenediimidateGenerator
Chemical FormulaC47H57N7O11
Average Mass896.0110 Da
Monoisotopic Mass895.41161 Da
IUPAC Name(2E,6E,8E,10E)-N'-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-N-[(1S)-2-phenyl-1-{[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docosan-3-yl]carbamoyl}ethyl]dodeca-2,4,6,8,10-pentaenediamide
Traditional Name(2E,6E,8E,10E)-N'-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-N-[(1S)-2-phenyl-1-{[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docosan-3-yl]carbamoyl}ethyl]dodeca-2,4,6,8,10-pentaenediamide
CAS Registry NumberNot Available
SMILES
C[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](COC2=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)\C=C\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O
InChI Identifier
InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/b6-5+,9-7+,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,36+/m1/s1
InChI KeyODKIYTBYJKALOK-BKZRIAMSSA-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
StreptomycesNPAtlas
Streptomyces sp. RK-1051Bacteria
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
logP3.4ALOGPS
logP0.36ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.04ChemAxon
pKa (Strongest Basic)-0.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area240.93 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity244.29 m³·mol⁻¹ChemAxon
Polarizability96.5 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016662  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8435609  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10260129  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Osada H, Yano T, Koshino H, Isono K: Enopeptin A, a novel depsipeptide antibiotic with anti-bacteriophage activity. J Antibiot (Tokyo). 1991 Dec;44(12):1463-6. doi: 10.7164/antibiotics.44.1463. [PubMed:1778798  ] 
  2. Young JJ, Jung LJ, Liu WT, Ho SN, Chang LR, Tsai YC, Bhaskaran R, Yu C: Solution conformation of enopeptin A, a depsipeptide antibiotic, using 2D NMR and restrained molecular dynamics studies. J Antibiot (Tokyo). 1994 Aug;47(8):922-31. doi: 10.7164/antibiotics.47.922. [PubMed:7928680  ]