Np mrd loader

Showing NP-Card for Kempopeptin A (NP0007919)

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Record Information
Version2.0
Created at2020-12-09 05:28:37 UTC
Updated at2021-07-15 16:58:55 UTC
NP-MRD IDNP0007919
Secondary Accession NumbersNone
Natural Product Identification
Common NameKempopeptin A
Provided ByNPAtlasNPAtlas Logo
DescriptionKempopeptin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Kempopeptin A is found in Lyngbya and Lyngbya sp.. Kempopeptin A was first documented in 2008 (PMID: 18693761). Based on a literature review very few articles have been published on kempopeptin A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007919 (Kempopeptin A)


  Mrv1652307012119533D          

141145  0  0  0  0            999 V2000
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 51119  1  0  0  0  0
 52120  1  0  0  0  0
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 62128  1  0  0  0  0
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 69137  1  1  0  0  0
 70138  1  0  0  0  0
 70139  1  0  0  0  0
 70140  1  0  0  0  0
 71141  1  0  0  0  0
M  END
Download

3D MOL for NP0007919 (Kempopeptin A)

     RDKit          3D

141145  0  0  0  0  0  0  0  0999 V2000
    9.2929    3.5700    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    3.5345    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    3.7056    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    3.3121    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534    3.0976    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081    3.4224   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    3.8230   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829    3.2718   -0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0039    1.9651   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    1.7970   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    0.8634    0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -0.4267    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1067   -0.5938    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -0.0316    1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.3737   -0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.6805    0.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6886   -3.1208   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -3.5187   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -4.0816    0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -4.2036    0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0725   -5.6354    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -6.5801   -0.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2274   -7.9398    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -6.8091   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -3.4347    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -2.9828    2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -3.1825    1.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -2.7425    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0312   -3.8547    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8202   -1.4018   -1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -1.3323    0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -1.7695    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.6084    2.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -0.5761    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.7827   -0.4205    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9838    0.2589    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4437    0.6314    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6832    0.3100   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4923   -0.3647   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660    0.6258    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    0.5456    2.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.9083    0.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    3.0734    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9843    3.7929    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    2.2393    0.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.6220   -0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4084    2.6674   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3032    3.1550    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    2.2770   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.4316    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -0.1515    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    0.1288    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.7939   -0.8073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0798   -1.6441   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -1.5618    0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7479   -2.8918    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098   -1.4761   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    4.6406    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    3.0420    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2526    3.1524    2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    3.8034    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975    2.0725    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177    2.5021   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    4.2138   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3553    4.9271   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007919 (Kempopeptin A)


  Mrv1652307012119533D          

141145  0  0  0  0            999 V2000
    9.2929    3.5700    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    3.5345    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    3.7056    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    3.3121    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534    3.0976    0.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8081    3.4224   -1.0727 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3731    3.8230   -1.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[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@@]3([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
NGRWMTIDCSTQOO-XADDPKOHSA-N

> <FORMULA>
C50H70N8O13

> <MOLECULAR_WEIGHT>
991.153

> <EXACT_MASS>
990.506234346

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.83692404747856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.2150781523333311

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.299325372837897

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496570904665035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371202215349292

> <JCHEM_POLAR_SURFACE_AREA>
293.42

> <JCHEM_REFRACTIVITY>
254.759

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007919 (Kempopeptin A)

     RDKit          3D

141145  0  0  0  0  0  0  0  0999 V2000
    9.2929    3.5700    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    3.5345    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    3.7056    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    3.3121    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534    3.0976    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081    3.4224   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    3.8230   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829    3.2718   -0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0039    1.9651   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    1.7970   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    0.8634    0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -0.4267    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1067   -0.5938    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -0.0316    1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.3737   -0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.6805    0.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6886   -3.1208   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -3.5187   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -4.0816    0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -4.2036    0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0725   -5.6354    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -6.5801   -0.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2274   -7.9398    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -6.8091   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -3.4347    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -2.9828    2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -3.1825    1.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -2.7425    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0312   -3.8547    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -3.2882   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -1.7607   -1.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8202   -1.4018   -1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -1.3323    0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -1.7695    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.6084    2.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -0.5761    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7004   -1.4663    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925   -0.7614    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.4205    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9838    0.2589    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4437    0.6314    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6832    0.3100   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4923   -0.3647   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660    0.6258    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    0.5456    2.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.9083    0.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    3.0734    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    2.0690    0.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0527    2.6464   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    3.9696   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    5.0970   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    6.3360   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    6.4601   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    7.7179   -1.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910    5.3103   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    4.0691   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.7020    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    3.7929    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    2.2393    0.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.6220   -0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4084    2.6674   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3032    3.1550    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    2.2770   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.4316    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -0.1515    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    0.1288    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.7939   -0.8073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0798   -1.6441   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -1.5618    0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7479   -2.8918    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098   -1.4761   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    4.6406    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    3.0420    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2526    3.1524    2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    3.8034    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975    2.0725    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177    2.5021   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    4.2138   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3553    4.9271   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206    3.4243   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    4.0367   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    0.9840    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.4406   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -1.8129   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.3970    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -4.8672    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -3.8709   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -6.0574    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -5.6972    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -6.3839   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -8.7031   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -7.7680    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -8.1464    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -7.6711   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -7.1478    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -5.9617   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -3.3313    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -2.1184    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -4.3854    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -4.5408   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -3.5275   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -3.6926   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.2867   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.6741   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295   -0.1484   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -2.3261   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.9189    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4693   -0.7184    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879    0.5157    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3922    1.1699   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0535    0.6059   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -0.6211   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    4.0286    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7665    3.0713    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    3.0554    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.0143   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    1.9202   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    2.7371   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    5.0112   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    7.2337   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.8278   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634    5.3792   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    3.1783   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    2.3495    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    1.2598   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    3.5566   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.2472    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    2.6617    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.9906    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    2.1498   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.3738   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    3.0612   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -0.2047   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -2.6948   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.2012   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -1.5960   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -1.5386    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -3.0517   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581   -3.7462    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -3.0087    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   -1.8866    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 15 16  1  0
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M  END
Download

PDB for NP0007919 (Kempopeptin 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       9.293   3.570   3.289  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.210   3.535   2.262  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.032   3.706   2.632  0.00  0.00           O+0
HETATM    4  N   UNK     0       8.503   3.312   0.887  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.853   3.098   0.387  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.808   3.422  -1.073  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.373   3.823  -1.407  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.583   3.272  -0.225  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.004   1.965  -0.515  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.409   1.797  -1.604  0.00  0.00           O+0
HETATM   11  N   UNK     0       7.077   0.863   0.370  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.512  -0.427   0.059  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.107  -0.594   0.546  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.766  -0.032   1.594  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.238  -1.374  -0.201  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.833  -1.681   0.083  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.689  -3.121  -0.162  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.423  -3.519  -1.173  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.921  -4.082   0.502  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.522  -4.204   0.666  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.073  -5.635   0.860  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.329  -6.580  -0.239  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.227  -7.940   0.229  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.774  -6.809  -0.552  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.087  -3.435   1.765  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.641  -2.983   2.668  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.490  -3.183   1.843  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.333  -2.743   0.790  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.031  -3.855   0.071  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.814  -3.288  -1.100  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.844  -1.761  -1.035  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.820  -1.402  -1.961  0.00  0.00           O+0
HETATM   33  N   UNK     0      -4.257  -1.332   0.354  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.394  -1.770   1.340  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.215  -1.608   2.564  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.481  -0.576   0.308  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.700  -1.466   0.423  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.992  -0.761   0.349  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.783  -0.421   1.415  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.984   0.259   1.320  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.444   0.631   0.080  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.683   0.310  -1.021  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.492  -0.365  -0.912  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.566   0.626   1.148  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.168   0.546   2.250  0.00  0.00           O+0
HETATM   46  N   UNK     0      -5.021   1.908   0.837  0.00  0.00           N+0
HETATM   47  C   UNK     0      -5.696   3.073   1.343  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.825   2.069   0.053  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.053   2.646  -1.297  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.667   3.970  -1.373  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.899   5.097  -1.249  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.475   6.336  -1.363  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.839   6.460  -1.604  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.368   7.718  -1.711  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.591   5.310  -1.724  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.011   4.069  -1.610  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.727   2.702   0.803  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.984   3.793   1.409  0.00  0.00           O+0
HETATM   59  N   UNK     0      -1.406   2.239   0.934  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.590   1.622  -0.079  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.408   2.667  -0.536  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.303   3.155   0.579  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.153   2.277  -1.785  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.151   0.432   0.497  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.522  -0.152   1.416  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.354   0.129   0.022  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.950  -0.794  -0.807  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.080  -1.644  -1.645  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.387  -1.562   0.470  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.748  -2.892   0.098  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.610  -1.476  -0.203  0.00  0.00           O+0
HETATM   72  H   UNK     0       9.512   4.641   3.542  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.914   3.042   4.186  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.253   3.152   2.899  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.575   3.803   0.886  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.197   2.072   0.610  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.118   2.502  -1.648  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.535   4.214  -1.334  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.355   4.927  -1.458  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.021   3.424  -2.359  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.787   4.037  -0.014  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.562   0.984   1.277  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.436  -0.441  -1.074  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.620  -1.813  -1.107  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.682  -1.397   1.124  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.531  -4.867   0.962  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.056  -3.871  -0.257  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.636  -6.057   1.760  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.978  -5.697   1.187  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.277  -6.384  -1.163  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.005  -8.703  -0.523  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.301  -7.768   0.398  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.315  -8.146   1.192  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.901  -7.671  -1.287  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.350  -7.148   0.328  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.238  -5.962  -1.105  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.989  -3.331   2.784  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.822  -2.118   0.035  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.692  -4.385   0.777  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.305  -4.541  -0.349  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.326  -3.527  -2.054  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.841  -3.693  -1.032  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.929  -1.287  -1.357  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.530  -0.674  -2.539  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.630  -0.148  -0.754  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.660  -2.326  -0.254  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.662  -1.919   1.462  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.469  -0.718   2.411  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.588   0.516   2.195  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.392   1.170  -0.040  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.053   0.606  -1.996  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.881  -0.621  -1.770  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.201   4.029   1.115  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.766   3.071   0.991  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.796   3.055   2.456  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.404   1.014  -0.189  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.629   1.920  -1.912  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.053   2.737  -1.814  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.805   5.011  -1.055  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.855   7.234  -1.265  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.374   7.828  -1.892  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.663   5.379  -1.912  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.642   3.178  -1.709  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.928   2.349   1.884  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.129   1.260  -0.952  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.218   3.557  -0.835  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.219   4.247   0.746  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.051   2.662   1.545  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.397   2.991   0.332  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.242   2.150  -1.561  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.681   1.374  -2.213  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.117   3.061  -2.568  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.644  -0.205  -1.506  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.392  -2.695  -1.744  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.063  -1.201  -2.693  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.009  -1.596  -1.350  0.00  0.00           H+0
HETATM  137  H   UNK     0       7.650  -1.539   1.551  0.00  0.00           H+0
HETATM  138  H   UNK     0       6.749  -3.052  -0.990  0.00  0.00           H+0
HETATM  139  H   UNK     0       7.358  -3.746   0.514  0.00  0.00           H+0
HETATM  140  H   UNK     0       5.759  -3.009   0.589  0.00  0.00           H+0
HETATM  141  H   UNK     0       9.355  -1.887   0.298  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   75   76                                             
CONECT    6    5    7   77   78                                             
CONECT    7    6    8   79   80                                             
CONECT    8    7    9    4   81                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   82                                                  
CONECT   12   11   13   69   83                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   84                                                  
CONECT   16   15   17   67   85                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   86                                                  
CONECT   20   19   21   25   87                                             
CONECT   21   20   22   88   89                                             
CONECT   22   21   23   24   90                                             
CONECT   23   22   91   92   93                                             
CONECT   24   22   94   95   96                                             
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   97                                                  
CONECT   28   27   29   34   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31  101  102                                             
CONECT   31   30   32   33  103                                             
CONECT   32   31  104                                                       
CONECT   33   31   34   36                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34                                                            
CONECT   36   33   37   44  105                                             
CONECT   37   36   38  106  107                                             
CONECT   38   37   39   43                                                  
CONECT   39   38   40  108                                                  
CONECT   40   39   41  109                                                  
CONECT   41   40   42  110                                                  
CONECT   42   41   43  111                                                  
CONECT   43   42   38  112                                                  
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46  113  114  115                                             
CONECT   48   46   49   57  116                                             
CONECT   49   48   50  117  118                                             
CONECT   50   49   51   56                                                  
CONECT   51   50   52  119                                                  
CONECT   52   51   53  120                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  121                                                       
CONECT   55   53   56  122                                                  
CONECT   56   55   50  123                                                  
CONECT   57   48   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  124                                                  
CONECT   60   59   61   64  125                                             
CONECT   61   60   62   63  126                                             
CONECT   62   61  127  128  129                                             
CONECT   63   61  130  131  132                                             
CONECT   64   60   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   16  133                                             
CONECT   68   67  134  135  136                                             
CONECT   69   12   70   71  137                                             
CONECT   70   69  138  139  140                                             
CONECT   71   69  141                                                       
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    5                                                            
CONECT   76    5                                                            
CONECT   77    6                                                            
CONECT   78    6                                                            
CONECT   79    7                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   15                                                            
CONECT   85   16                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   62                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   63                                                            
CONECT  132   63                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
CONECT  137   69                                                            
CONECT  138   70                                                            
CONECT  139   70                                                            
CONECT  140   70                                                            
CONECT  141   71                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  290    0
END
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3D PDB for NP0007919 (Kempopeptin A)

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SMILES for NP0007919 (Kempopeptin A)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[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@@]3([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0007919 (Kempopeptin A)
InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC50H70N8O13
Average Mass991.1530 Da
Monoisotopic Mass990.50623 Da
IUPAC Name(2S,3R)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
Traditional Name(2S,3R)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChI KeyNGRWMTIDCSTQOO-XADDPKOHSA-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
LyngbyaNPAtlas
Lyngbya sp.-
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.85ALOGPS
logP0.22ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area293.42 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity254.76 m³·mol⁻¹ChemAxon
Polarizability104.84 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA008151  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00039556  
Chemspider ID24687950  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25112524  
PDB IDNot Available
ChEBI ID66142  
Good Scents IDNot Available
References
General References
  1. Taori K, Paul VJ, Luesch H: Kempopeptins A and B, serine protease inhibitors with different selectivity profiles from a marine cyanobacterium, Lyngbya sp. J Nat Prod. 2008 Sep;71(9):1625-9. doi: 10.1021/np8002172. Epub 2008 Aug 12. [PubMed:18693761  ]