Np mrd loader

Showing NP-Card for FR-134043 (NP0003239)

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Record Information
Version1.0
Created at2020-12-09 00:32:14 UTC
Updated at2021-07-15 16:45:53 UTC
NP-MRD IDNP0003239
Secondary Accession NumbersNone
Natural Product Identification
Common NameFR-134043
Provided ByNPAtlasNPAtlas Logo
Description FR-134043 is found in Streptomyces and Streptomyces resistomycificus. It was first documented in 2000 (PMID: 10784028). Based on a literature review very few articles have been published on N-[(1S,21Z,24S,27R)-29-benzyl-21-ethylidene-10,16,19,22,27,32-hexahydroxy-31,37-dimethyl-30,35,38-trioxo-34-(propan-2-yl)-5,6-bis(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1²⁴,²⁸.0³,⁸]Octatriaconta-3,5,7,10,16,19,22,32-octaen-15-yl]-2-methylpropanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003239 (FR-134043)


  Mrv1652307012117073D          

140144  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003239 (FR-134043)

     RDKit          3D

140144  0  0  0  0  0  0  0  0999 V2000
    3.2861   -6.4323   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003239 (FR-134043)


  Mrv1652307012117073D          

140144  0  0  0  0            999 V2000
    3.2861   -6.4323   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5489   -1.3725   -1.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])C4=C([H])C(O[S](=O)(=O)O[H])=C(O[S](=O)(=O)O[H])C([H])=C4C([H])([H])[C@]([H])(N(C(=O)[C@@]2([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25-,29+,30-,32-,33+,36+,37-,38-/m0/s1

> <INCHI_KEY>
RETKWIVQHNMQFV-GMBPIDLWSA-N

> <FORMULA>
C47H63N9O19S2

> <MOLECULAR_WEIGHT>
1122.19

> <EXACT_MASS>
1121.368163193

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
108.69506805271124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-34-(propan-2-yl)-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.6362281103333347

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.0243184149889935

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6853391826128616

> <JCHEM_POLAR_SURFACE_AREA>
400.9799999999999

> <JCHEM_REFRACTIVITY>
268.6236

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-34-isopropyl-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003239 (FR-134043)

     RDKit          3D

140144  0  0  0  0  0  0  0  0999 V2000
    3.2861   -6.4323   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -5.9502   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -4.7079   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -3.9182   -0.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -2.5311   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -2.2602    0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.3725   -1.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7982   -1.1312   -1.8981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.1131   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.6290   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    0.3162   -0.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7133   -0.6338    0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403   -1.7644    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.8985   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -2.6247    1.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5813   -3.8202    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -1.7813    2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    1.7320   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    2.2063   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    2.6521    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.5529    1.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    1.3196    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.0720    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    2.1955    2.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    3.1292    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    4.4284    2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    5.4596    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    6.7433    2.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    6.9745    3.8291 S   0  0  1  0  0  6  0  0  0  0  0  0
   -3.1763    6.1234    3.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    6.6050    4.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    8.5710    3.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    5.2959    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    6.3108    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    6.7032    0.8148 S   0  0  2  0  0  6  0  0  0  0  0  0
   -5.2742    5.5882    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    7.1330   -0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    8.0117    1.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    3.9922    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.9422    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    1.6162    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    1.5967   -0.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4727    2.3552   -2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.9409   -2.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    2.5457   -2.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.5955   -3.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2340    2.3113   -4.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1620    1.4055   -5.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    2.7499   -5.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    1.2804   -2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    2.3051   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.2044   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.1356   -2.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4638   -1.9637   -3.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    0.3360   -1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    0.3528   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -0.8238   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -1.8904   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -1.2060    0.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4394   -1.4397    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -1.8650    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -3.2101    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3172   -3.7029    3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -2.8478    4.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -1.4748    4.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256   -0.9967    3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -2.3400    1.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -3.5325    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -4.4802    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -3.8345    0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6506   -2.8772    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.0085    2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -2.1686    2.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3796   -0.8588    2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -3.6352   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -4.3860   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -4.8592   -2.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -6.5436   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -7.4104   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -5.7470   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -6.6066   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -4.5241    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.4756   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -1.9021   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    0.3126   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.5758    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -3.0063    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163   -3.5589    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -4.5149    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -4.4046    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.7155    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188   -2.2042    3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.7811    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    1.9176    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.3760   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0715   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    1.3984   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    3.3666    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    3.2530    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.7235    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    2.1361    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    4.6852    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    9.0915    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    7.9667    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    3.9120   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.9472    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.1696   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    2.1319   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    3.5496   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.6981   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    3.2033   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    1.3654   -5.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    1.6927   -6.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.3851   -5.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9763    3.8460   -5.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -1.2190   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -2.8002   -3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -2.2965   -3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -1.3713   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END
Download

PDB for NP0003239 (FR-134043)

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       3.286  -6.432  -1.226  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.931  -5.950  -1.557  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.520  -4.708  -1.193  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.431  -3.918  -0.502  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.572  -2.531  -0.327  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.783  -2.260   0.959  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.549  -1.373  -1.167  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.798  -1.131  -1.898  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.711  -0.113  -1.785  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.844   0.629  -2.854  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.590   0.316  -0.676  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.713  -0.634   0.381  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.640  -1.764   0.310  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.296  -1.899  -0.687  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.669  -2.625   1.496  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.581  -3.820   1.375  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.168  -1.781   2.681  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.388   1.732  -0.219  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.010   2.206  -0.573  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.168   2.652   0.611  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.564   1.553   1.272  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.276   1.320   1.774  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.962   0.072   1.812  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.286   2.196   2.245  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.568   3.129   1.632  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.478   4.428   2.160  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.275   5.460   1.720  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.075   6.743   2.367  0.00  0.00           O+0
HETATM   29  S   UNK     0      -1.940   6.974   3.829  0.00  0.00           S+0
HETATM   30  O   UNK     0      -3.176   6.123   3.817  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.039   6.605   4.979  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.359   8.571   3.959  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.202   5.296   0.741  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.983   6.311   0.292  0.00  0.00           O+0
HETATM   35  S   UNK     0      -4.505   6.703   0.815  0.00  0.00           S+0
HETATM   36  O   UNK     0      -5.274   5.588   1.470  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.394   7.133  -0.361  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.561   8.012   1.895  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.302   3.992   0.204  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.521   2.942   0.626  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.752   1.616   0.004  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.824   1.597  -0.970  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.473   2.355  -2.199  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.480   2.941  -2.815  0.00  0.00           O+0
HETATM   45  N   UNK     0      -1.247   2.546  -2.808  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.371   1.595  -3.474  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.234   2.311  -4.723  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.162   1.406  -5.472  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.912   2.750  -5.617  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.806   1.280  -2.629  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.115   2.305  -1.857  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.535   0.204  -2.536  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.374  -1.136  -2.116  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.464  -1.964  -3.377  0.00  0.00           C+0
HETATM   55  N   UNK     0      -3.428   0.336  -1.358  0.00  0.00           N+0
HETATM   56  C   UNK     0      -3.872   0.353  -2.780  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.681  -0.824  -0.669  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.746  -1.890  -1.436  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.908  -1.206   0.718  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.439  -1.440   0.823  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.848  -1.865   2.161  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.954  -3.210   2.413  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.317  -3.703   3.637  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.596  -2.848   4.672  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.493  -1.475   4.416  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.126  -0.997   3.187  0.00  0.00           C+0
HETATM   67  N   UNK     0      -3.158  -2.340   1.198  0.00  0.00           N+0
HETATM   68  C   UNK     0      -2.780  -3.533   0.577  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.418  -4.480   0.030  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.279  -3.834   0.507  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.651  -2.877   1.481  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.428  -3.009   2.799  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.701  -2.169   2.610  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.380  -0.859   2.860  0.00  0.00           O+0
HETATM   75  N   UNK     0      -0.800  -3.635  -0.838  0.00  0.00           N+0
HETATM   76  C   UNK     0       0.141  -4.386  -1.563  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.235  -4.859  -2.698  0.00  0.00           O+0
HETATM   78  H   UNK     0       3.408  -6.544  -0.121  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.452  -7.410  -1.717  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.085  -5.747  -1.645  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.248  -6.607  -2.109  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.189  -4.524   0.024  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.368  -0.476  -0.454  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.950  -1.902  -2.631  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.652   0.313  -1.147  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.157  -0.576   1.244  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.662  -3.006   1.792  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.616  -3.559   1.115  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.214  -4.515   0.557  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.614  -4.405   2.318  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.393  -1.716   3.460  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.119  -2.204   3.039  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.425  -0.781   2.263  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.670   1.918   0.821  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.077   2.376  -0.842  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.001   3.071  -1.287  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.500   1.398  -1.132  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.393   3.367   0.274  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.802   3.253   1.335  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.267   0.724   1.407  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.144   2.136   3.365  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.233   4.685   2.957  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.285   9.091   3.121  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.339   7.967   2.503  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.064   3.912  -0.541  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.921   0.947   0.902  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.837   1.170  -0.436  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.714   2.132  -0.487  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.818   3.550  -2.846  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.830   0.698  -3.862  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.775   3.203  -4.394  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.178   1.365  -5.004  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.243   1.693  -6.550  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.711   0.385  -5.436  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.732   2.349  -6.633  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.891   2.293  -5.293  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.976   3.846  -5.700  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.465  -1.219  -1.549  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.198  -2.800  -3.278  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.459  -2.297  -3.703  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.858  -1.371  -4.252  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.140   0.844  -3.433  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.816   0.918  -2.886  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.918  -0.692  -3.135  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.788  -0.310   1.363  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.928  -0.476   0.605  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.732  -2.153   0.025  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.735  -3.961   1.638  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.399  -4.767   3.830  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.883  -3.176   5.647  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.722  -0.816   5.251  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.061   0.095   3.054  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.102  -4.847   0.866  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.743  -1.831   1.155  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.395  -3.106   1.692  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.816  -2.597   3.633  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.671  -4.068   2.919  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.448  -2.485   3.340  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.979  -0.759   3.765  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.252  -2.803  -1.326  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    1    3   81                                                  
CONECT    3    2    4   76                                                  
CONECT    4    3    5   82                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   53   83                                             
CONECT    8    7    9   84                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18   85                                             
CONECT   12   11   13   86                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   87                                             
CONECT   16   15   88   89   90                                             
CONECT   17   15   91   92   93                                             
CONECT   18   11   19   94   95                                             
CONECT   19   18   20   96   97                                             
CONECT   20   19   21   98   99                                             
CONECT   21   20   22  100                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  101                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27  102                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29  103                                                       
CONECT   33   27   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35  104                                                       
CONECT   39   33   40  105                                                  
CONECT   40   39   41   25                                                  
CONECT   41   40   42  106  107                                             
CONECT   42   41   43   55  108                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  109                                                  
CONECT   46   45   47   50  110                                             
CONECT   47   46   48   49  111                                             
CONECT   48   47  112  113  114                                             
CONECT   49   47  115  116  117                                             
CONECT   50   46   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54    7  118                                             
CONECT   54   53  119  120  121                                             
CONECT   55   42   56   57                                                  
CONECT   56   55  122  123  124                                             
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67  125                                             
CONECT   60   59   61  126  127                                             
CONECT   61   60   62   66                                                  
CONECT   62   61   63  128                                                  
CONECT   63   62   64  129                                                  
CONECT   64   63   65  130                                                  
CONECT   65   64   66  131                                                  
CONECT   66   65   61  132                                                  
CONECT   67   59   68   73                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   75  133                                             
CONECT   71   70   72  134  135                                             
CONECT   72   71   73  136  137                                             
CONECT   73   72   74   67  138                                             
CONECT   74   73  139                                                       
CONECT   75   70   76  140                                                  
CONECT   76   75   77    3                                                  
CONECT   77   76                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    2                                                            
CONECT   82    4                                                            
CONECT   83    7                                                            
CONECT   84    8                                                            
CONECT   85   11                                                            
CONECT   86   12                                                            
CONECT   87   15                                                            
CONECT   88   16                                                            
CONECT   89   16                                                            
CONECT   90   16                                                            
CONECT   91   17                                                            
CONECT   92   17                                                            
CONECT   93   17                                                            
CONECT   94   18                                                            
CONECT   95   18                                                            
CONECT   96   19                                                            
CONECT   97   19                                                            
CONECT   98   20                                                            
CONECT   99   20                                                            
CONECT  100   21                                                            
CONECT  101   24                                                            
CONECT  102   26                                                            
CONECT  103   32                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   59                                                            
CONECT  126   60                                                            
CONECT  127   60                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
CONECT  132   66                                                            
CONECT  133   70                                                            
CONECT  134   71                                                            
CONECT  135   71                                                            
CONECT  136   72                                                            
CONECT  137   72                                                            
CONECT  138   73                                                            
CONECT  139   74                                                            
CONECT  140   75                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  288    0
END
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3D PDB for NP0003239 (FR-134043)

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SMILES for NP0003239 (FR-134043)
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])C4=C([H])C(O[S](=O)(=O)O[H])=C(O[S](=O)(=O)O[H])C([H])=C4C([H])([H])[C@]([H])(N(C(=O)[C@@]2([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C1([H])[H]
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INCHI for NP0003239 (FR-134043)
InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25-,29+,30-,32-,33+,36+,37-,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(1S,21Z,24S,27R)-29-Benzyl-21-ethylidene-10,16,19,22,27,32-hexahydroxy-31,37-dimethyl-30,35,38-trioxo-34-(propan-2-yl)-5,6-bis(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1,.0,]octatriaconta-3,5,7,10,16,19,22,32-octaen-15-yl]-2-methylpropanimidateGenerator
N-[(1S,21Z,24S,27R)-29-Benzyl-21-ethylidene-10,16,19,22,27,32-hexahydroxy-31,37-dimethyl-30,35,38-trioxo-34-(propan-2-yl)-5,6-bis(sulphooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1,.0,]octatriaconta-3,5,7,10,16,19,22,32-octaen-15-yl]-2-methylpropanimidateGenerator
N-[(1S,21Z,24S,27R)-29-Benzyl-21-ethylidene-10,16,19,22,27,32-hexahydroxy-31,37-dimethyl-30,35,38-trioxo-34-(propan-2-yl)-5,6-bis(sulphooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1,.0,]octatriaconta-3,5,7,10,16,19,22,32-octaen-15-yl]-2-methylpropanimidic acidGenerator
Chemical FormulaNot Available
Average MassNot Available
Monoisotopic MassNot Available
IUPAC Name[(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-34-(propan-2-yl)-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid
Traditional Name[(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-34-isopropyl-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
C\C=C1/NC(=O)C2NC(=O)C(CCCNC(=O)NC3=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C3C[C@H](N(C)C(=O)C(CC3=CC=CC=C3)N3[C@H](O)CC[C@H](NC1=O)C3=O)C(=O)NC(C(C)C)C(=O)OC2C)NC(=O)C(C)C
InChI Identifier
InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25?,29?,30-,32-,33?,36+,37?,38?/m0/s1
InChI KeyRETKWIVQHNMQFV-GMBPIDLWSA-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 resistomycificusLOTUS Database
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
logP-0.2ALOGPS
logP-0.64ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.98 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity268.62 m³·mol⁻¹ChemAxon
Polarizability108.7 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004099  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445080  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584224  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nakanishi I, Fujikawa A, Imai K, Sato A: 1H-NMR determination of the solution structure and absolute configuration of FR134043, a novel inhibitor of human leukocyte elastase. J Pept Res. 2000 Feb;55(2):120-8. doi: 10.1034/j.1399-3011.2000.00165.x. [PubMed:10784028  ]