Np mrd loader

Showing NP-Card for Symplostatin 1 (NP0023823)

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Record Information
Version2.0
Created at2021-01-06 08:51:49 UTC
Updated at2021-07-15 17:42:47 UTC
NP-MRD IDNP0023823
Secondary Accession NumbersNone
Natural Product Identification
Common NameSymplostatin 1
Provided ByNPAtlasNPAtlas Logo
Description Symplostatin 1 is found in Symploca hydnoides. Symplostatin 1 was first documented in 1998 (PMID: 9748368). Based on a literature review very few articles have been published on (2S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023823 (Symplostatin 1)


  Mrv1652307042108213D          

126128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0023823 (Symplostatin 1)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
  -10.6597    0.7897   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1602    1.1321    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408    0.6650    0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8893    1.3367   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6721   -0.8525    0.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2855   -1.3270    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474   -1.8353    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -1.2345   -0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023823 (Symplostatin 1)


  Mrv1652307042108213D          

126128  0  0  0  0            999 V2000
  -10.6597    0.7897   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1602    1.1321    0.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.8893    1.3367   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2855   -1.3270    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474   -1.8353    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8954   -0.7200   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0123   -1.4700    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975   -1.9097    1.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451   -3.1418    2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -3.9548    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -2.8664   -0.2899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -0.9079   -1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.5827   -3.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -3.0203   -0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8220   -2.8810   -2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -4.2002    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -1.3809    1.5995 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3959   -1.0675    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0251   -2.7197    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6855   -0.2876   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010    1.1863   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0608    1.3127   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8380    0.5731    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2952    2.1998    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4518    1.0699    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2006    2.4295   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144    1.3582   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0925    0.9260   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9987   -1.1783   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886   -0.8073   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -1.9146    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -1.0824    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3909    0.9429   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.7829    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    2.6464   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    3.6686   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    3.5651    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    3.4417    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    1.8210    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    2.4232   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    4.0268   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    2.6902   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.8866   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389   -1.2036    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -0.9206   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    3.0460    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    2.2945    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    4.0390    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    4.6904    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    3.6337   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.5080   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    1.4267   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    1.1748   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -1.0198   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -2.0702   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.5105   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    2.1851    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.4530    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.0971    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    1.1207    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    0.5900    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -0.1516   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    1.8516    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    0.8650    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6387   -0.8706    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315   -1.5177    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6933   -0.6874   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    0.8691   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1233    1.5817   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782   -3.5479    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947   -5.0252    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
OJSUENRPBJADBN-XBZNCADQSA-N

> <FORMULA>
C43H70N6O6S

> <MOLECULAR_WEIGHT>
799.13

> <EXACT_MASS>
798.507755172

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.94259577776103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanamide

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.5117975123333345

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.936715442526701

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.312133860265568

> <JCHEM_PKA_STRONGEST_BASIC>
8.055094948190407

> <JCHEM_POLAR_SURFACE_AREA>
133.41000000000003

> <JCHEM_REFRACTIVITY>
221.4636999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023823 (Symplostatin 1)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
  -10.6597    0.7897   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1602    1.1321    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408    0.6650    0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8893    1.3367   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6721   -0.8525    0.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2855   -1.3270    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474   -1.8353    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -1.2345   -0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906   -1.6905    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8954   -0.7200   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -0.1472   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.3396    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -0.9670    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    0.6645   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7540    1.9117    0.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8596    2.9722   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    2.5401    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    2.9343   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    0.0844   -0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5346   -0.3504    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.6351    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    0.7074    2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    1.5636    0.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    2.6435    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    3.7277    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    3.2456   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    1.7222   -0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0853    0.9998   -0.9962 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023823 (Symplostatin 1)

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     -10.660   0.790  -0.946  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.160   1.132   0.444  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.741   0.665   0.660  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.889   1.337  -0.368  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.672  -0.853   0.647  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.285  -1.327   0.874  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.047  -1.835   1.994  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.251  -1.234  -0.088  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.891  -1.690   0.137  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.895  -0.720  -0.321  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.199  -0.147  -1.433  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.687  -0.340   0.276  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.326  -0.967   1.529  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.809   0.665  -0.333  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.754   1.912   0.450  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.860   2.972  -0.139  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.140   2.540   0.581  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.757   2.934  -0.716  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.549   0.084  -0.853  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.535  -0.350   0.047  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.165   0.635   0.915  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.830   0.707   2.165  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.151   1.564   0.471  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.589   2.644   1.419  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.107   3.728   0.553  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.024   3.246  -0.880  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.822   1.722  -0.730  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.085   1.000  -0.996  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.711  -0.385  -0.985  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.738  -0.985  -2.199  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.190   1.075  -0.021  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.947   0.451   1.323  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.469   0.574  -0.564  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.695   0.321  -1.738  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.516   0.391   0.446  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.793  -0.079  -0.046  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.893   0.829   0.441  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.209   0.405  -0.040  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.968  -0.463   0.709  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.216  -0.834   0.234  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.700  -0.354  -0.956  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.947   0.506  -1.698  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.698   0.892  -1.248  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.012  -1.470   0.503  0.00  0.00           C+0
HETATM   45  N   UNK     0       8.797  -1.910   1.732  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.045  -3.142   2.028  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.530  -3.955   1.033  0.00  0.00           C+0
HETATM   48  S   UNK     0       9.596  -2.866  -0.290  0.00  0.00           S+0
HETATM   49  O   UNK     0      -0.872  -0.908  -1.809  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.542  -0.583  -3.094  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.617  -3.020  -0.592  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.822  -2.881  -2.063  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.265  -4.200   0.047  0.00  0.00           C+0
HETATM   54  N   UNK     0      -9.600  -1.381   1.599  0.00  0.00           N+0
HETATM   55  C   UNK     0      -9.396  -1.067   2.966  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.025  -2.720   1.356  0.00  0.00           C+0
HETATM   57  H   UNK     0     -10.685  -0.288  -1.105  0.00  0.00           H+0
HETATM   58  H   UNK     0     -11.701   1.186  -1.020  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.061   1.313  -1.730  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.838   0.573   1.149  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.295   2.200   0.667  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.452   1.070   1.664  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.201   2.430  -0.350  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.814   1.358  -0.080  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.092   0.926  -1.364  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.999  -1.178  -0.357  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.489  -0.807  -1.016  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.769  -1.915   1.197  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.244  -1.082   2.190  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.011  -2.034   1.371  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.628  -0.389   2.138  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.391   0.943  -1.282  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.432   1.783   1.506  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.077   2.646  -0.803  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.507   3.669  -0.745  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.343   3.565   0.673  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.077   3.442   1.230  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.794   1.821   1.132  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.761   2.423  -0.796  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.049   4.027  -0.710  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.204   2.690  -1.623  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.099   0.887  -1.522  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.139  -1.204   0.746  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.335  -0.921  -0.484  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.635   3.046   1.895  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.184   2.295   2.232  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.128   4.039   0.858  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.510   4.690   0.640  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.088   3.634  -1.322  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.859   3.508  -1.510  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.141   1.427  -1.616  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.397   1.175  -2.057  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.698  -1.020  -2.715  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.465  -2.070  -2.019  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.944  -0.510  -2.833  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.428   2.185   0.211  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.599  -0.453   1.481  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.928   0.097   1.460  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.224   1.121   2.170  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.337   0.590   1.449  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.794  -0.152  -1.150  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.672   1.852   0.077  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.839   0.865   1.557  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.639  -0.871   1.650  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.832  -1.518   0.810  0.00  0.00           H+0
HETATM  106  H   UNK     0      14.693  -0.687  -1.272  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.361   0.869  -2.639  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.123   1.582  -1.870  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.878  -3.548   3.051  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.795  -5.025   1.115  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.057   0.355  -3.464  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.010  -1.397  -3.735  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.529  -0.615  -3.340  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.498  -3.199  -0.468  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.088  -3.888  -2.474  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.952  -2.510  -2.608  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.692  -2.239  -2.316  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.087  -4.636  -0.564  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.522  -5.020   0.315  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.702  -3.926   1.023  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.810  -1.861   3.516  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.053  -0.061   3.188  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.416  -1.146   3.461  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.662  -3.028   2.228  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.220  -3.444   1.289  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.677  -2.689   0.438  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5   62                                             
CONECT    4    3   63   64   65                                             
CONECT    5    3    6   54   66                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   67                                                  
CONECT    9    8   10   51   68                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   69   70   71                                             
CONECT   14   12   15   19   72                                             
CONECT   15   14   16   17   73                                             
CONECT   16   15   74   75   76                                             
CONECT   17   15   18   77   78                                             
CONECT   18   17   79   80   81                                             
CONECT   19   14   20   49   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   85   86                                             
CONECT   25   24   26   87   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   26   28   23   91                                             
CONECT   28   27   29   31   92                                             
CONECT   29   28   30                                                       
CONECT   30   29   93   94   95                                             
CONECT   31   28   32   33   96                                             
CONECT   32   31   97   98   99                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  100                                                  
CONECT   36   35   37   44  101                                             
CONECT   37   36   38  102  103                                             
CONECT   38   37   39   43                                                  
CONECT   39   38   40  104                                                  
CONECT   40   39   41  105                                                  
CONECT   41   40   42  106                                                  
CONECT   42   41   43  107                                                  
CONECT   43   42   38  108                                                  
CONECT   44   36   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47  109                                                  
CONECT   47   46   48  110                                                  
CONECT   48   47   44                                                       
CONECT   49   19   50                                                       
CONECT   50   49  111  112  113                                             
CONECT   51    9   52   53  114                                             
CONECT   52   51  115  116  117                                             
CONECT   53   51  118  119  120                                             
CONECT   54    5   55   56                                                  
CONECT   55   54  121  122  123                                             
CONECT   56   54  124  125  126                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   56                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0023823 (Symplostatin 1)

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SMILES for NP0023823 (Symplostatin 1)
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0023823 (Symplostatin 1)
InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-(Dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidateGenerator
Chemical FormulaC43H70N6O6S
Average Mass799.1300 Da
Monoisotopic Mass798.50776 Da
IUPAC Name(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanamide
Traditional Name(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanamide
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)CC)N(C)C)C(C)C
InChI Identifier
InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29?,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
InChI KeyOJSUENRPBJADBN-XBZNCADQSA-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
Symploca hydnoidesNPAtlas
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
logP5.16ALOGPS
logP5.51ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.31ChemAxon
pKa (Strongest Basic)8.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area133.41 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity221.46 m³·mol⁻¹ChemAxon
Polarizability90.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA005577  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8525837  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10350382  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Harrigan GG, Luesch H, Yoshida WY, Moore RE, Nagle DG, Paul VJ, Mooberry SL, Corbett TH, Valeriote FA: Symplostatin 1: A dolastatin 10 analogue from the marine cyanobacterium Symploca hydnoides. J Nat Prod. 1998 Sep;61(9):1075-7. doi: 10.1021/np980321c. [PubMed:9748368  ]