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Showing NP-Card for Tutuilamide C (NP0020984)

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Record Information
Version2.0
Created at2021-01-06 06:18:14 UTC
Updated at2021-07-15 17:35:09 UTC
NP-MRD IDNP0020984
Secondary Accession NumbersNone
Natural Product Identification
Common NameTutuilamide C
Provided ByNPAtlasNPAtlas Logo
Description Tutuilamide C is found in Schizothrix. Based on a literature review very few articles have been published on (3E)-N-[(1S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3-(chloromethylidene)pentanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020984 (Tutuilamide C)


  Mrv1652307042107563D          

131134  0  0  0  0            999 V2000
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    0.8238    3.5386   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0020984 (Tutuilamide C)

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
    2.4160    5.6269   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    5.2698   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.2293   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0020984 (Tutuilamide C)


  Mrv1652307042107563D          

131134  0  0  0  0            999 V2000
    2.4160    5.6269   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    5.2698   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.2293   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    3.5386   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.1375    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.6829    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.1813   -0.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0529    1.0136   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.0444   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.2108   -2.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.8838   -0.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4595    0.1439   -1.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5705   -2.0282   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -1.4421    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2304   -4.9530    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.4333    2.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -2.6353    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -1.8559   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.3926   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -1.4425    0.4525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0291   -2.2163    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3080   -3.6434    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -4.0751    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -5.3979    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -6.3791    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -7.7339    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -5.9752    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -4.6405    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -1.3973   -0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -2.2694   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -0.6375   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6808   -1.2739   -1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621    0.7184   -0.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1843    1.2107   -0.9957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6742    2.5244   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7177    2.7178    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1917    4.0072    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6289    5.0921   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930    4.8945   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    3.6395   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.6790   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    2.0745   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.1849   -2.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    2.4844   -0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5365    2.9311    0.7153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8775    3.5453    1.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8073    2.3495    1.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9948    2.7491    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    3.5929   -1.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    3.9380   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    4.0253   -3.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    4.8021   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    5.8451    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    6.5161   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    5.8454   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    4.2086    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    1.5566   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.8522    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.4405    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.2489   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -0.9145   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337   -2.4991   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875   -0.5945    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939   -2.9038   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709   -4.0205   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -4.5286   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369   -2.8588   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3053   -4.0014    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    2.8655    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    3.8209   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    3.3650   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898    2.2775   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536    1.5292    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    3.1606    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    1.6600    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.0852   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.2077   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -0.9096   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -1.3243   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.5496    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -3.4151    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -5.5843    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -5.3056    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -5.1547    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -3.1289    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -2.6633    2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -4.4284    3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.4609   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -0.3624    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -1.7009    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -2.1690    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -3.3707    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -5.7331    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -8.4040    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -6.7428    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -4.3924    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -2.6831   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -3.0895   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020984

> <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(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(=C(/[H])Cl)\C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[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])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/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
ACRBPKVYYHBULA-XUHCOFKKSA-N

> <FORMULA>
C48H64ClN7O11

> <MOLECULAR_WEIGHT>
950.53

> <EXACT_MASS>
949.4352336

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
100.51699228427465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-N-[(1S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]carbamoyl}-2-methylpropyl]-3-(chloromethylidene)pentanamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.931350577999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.581293032423199

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499937404028135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
252.88

> <JCHEM_REFRACTIVITY>
248.18110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020984 (Tutuilamide C)

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
    2.4160    5.6269   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    5.2698   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.2293   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    3.5386   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.1375    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.6829    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.1813   -0.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020984 (Tutuilamide C)

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       2.416   5.627  -0.794  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.194   5.270  -1.552  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.390   4.229  -1.171  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.824   3.539  -0.015  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.941   2.138   0.193  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.321   1.683   1.205  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.694   1.181  -0.622  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.053   1.014  -0.138  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.221   1.044  -0.897  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.165   1.211  -2.136  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.549   0.884  -0.264  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.460   0.144  -1.137  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.378  -0.817  -0.548  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.336  -0.949   0.690  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.296  -1.576  -1.374  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.570  -2.028  -0.703  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.971  -1.442   0.390  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      11.406  -1.811   1.325  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      10.301  -3.143  -1.333  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.530  -3.600  -0.656  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.212   2.265  -0.119  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.416   2.945  -1.443  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.528   2.122   0.582  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.958  -0.169  -0.614  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.973  -1.232  -1.013  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.332  -0.336   0.576  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.279  -1.161   1.609  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.783  -0.890   2.764  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.376  -2.496   1.533  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.716  -3.526   1.549  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.230  -4.953   1.472  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.432  -3.433   2.917  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.171  -2.635   0.338  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.228  -1.856  -0.125  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.066  -1.393  -1.331  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.494  -1.442   0.453  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.029  -2.216   1.618  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.308  -3.643   1.362  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.518  -4.075   0.813  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.782  -5.398   0.597  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.853  -6.379   0.914  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.164  -7.734   0.672  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.661  -5.975   1.454  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.422  -4.641   1.661  0.00  0.00           C+0
HETATM   45  N   UNK     0      -4.498  -1.397  -0.621  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.241  -2.269  -1.780  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.666  -0.638  -0.641  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.681  -1.274  -1.152  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.962   0.718  -0.201  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.184   1.211  -0.996  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.674   2.524  -0.713  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.718   2.718   0.175  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.192   4.007   0.446  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.629   5.092  -0.166  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.593   4.894  -1.047  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.139   3.640  -1.304  0.00  0.00           C+0
HETATM   57  N   UNK     0      -4.878   1.679  -0.179  0.00  0.00           N+0
HETATM   58  C   UNK     0      -3.939   2.075  -1.120  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.981   2.185  -2.405  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.558   2.484  -0.709  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.537   2.931   0.715  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.878   3.545   1.034  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.807   2.349   1.178  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.995   2.749   1.656  0.00  0.00           O+0
HETATM   65  N   UNK     0      -2.100   3.593  -1.568  0.00  0.00           N+0
HETATM   66  C   UNK     0      -0.811   3.938  -1.947  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.621   4.025  -3.230  0.00  0.00           O+0
HETATM   68  H   UNK     0       3.168   4.802  -0.869  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.186   5.845   0.278  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.876   6.516  -1.219  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.929   5.845  -2.435  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.092   4.209   0.795  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.792   1.557  -1.659  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.119   0.852   0.898  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.560   0.441   0.727  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.506   0.249  -2.165  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.652  -0.915  -2.207  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.834  -2.499  -1.823  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.387  -0.595   0.788  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.494  -2.904  -2.421  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.571  -4.021  -1.322  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.946  -4.529  -1.198  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.337  -2.859  -0.637  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.305  -4.001   0.346  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.558   2.865   0.562  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.736   3.821  -1.536  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.448   3.365  -1.534  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.290   2.277  -2.314  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.254   1.529   0.003  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.964   3.161   0.678  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.415   1.660   1.589  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.295  -0.085  -1.509  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.499  -2.208  -1.245  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.408  -0.910  -2.005  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.771  -1.324  -0.276  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.002  -2.550   2.459  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.473  -3.415   0.764  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.130  -5.584   1.250  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.145  -5.306   2.477  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.493  -5.155   0.681  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.683  -3.129   3.650  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.201  -2.663   2.808  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.851  -4.428   3.198  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.889  -3.461  -0.280  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.379  -0.362   0.750  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.970  -1.701   1.937  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.363  -2.169   2.505  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.279  -3.371   0.543  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.726  -5.733   0.175  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.453  -8.404   0.923  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.923  -6.743   1.710  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.465  -4.392   2.106  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.245  -2.683  -2.052  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.568  -3.090  -1.582  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.903  -1.717  -2.669  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.412   0.570   0.835  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.959   0.391  -0.861  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.870   1.052  -2.074  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.218   1.917   0.698  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.006   4.177   1.140  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.967   6.117   0.020  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.149   5.775  -1.529  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.330   3.518  -2.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.907   1.584  -0.831  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.382   2.058   1.391  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.785   3.729   0.906  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.180   4.222   0.218  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.848   4.141   1.967  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.311   1.672   1.895  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.170   3.701   1.787  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.955   4.162  -1.911  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71                                                  
CONECT    3    2    4   66                                                  
CONECT    4    3    5   72                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24   73                                             
CONECT    8    7    9   74                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21   75                                             
CONECT   12   11   13   76                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   77   78                                             
CONECT   16   15   17   19                                                  
CONECT   17   16   18   79                                                  
CONECT   18   17                                                            
CONECT   19   16   20   80   81                                             
CONECT   20   19   82   83   84                                             
CONECT   21   11   22   23   85                                             
CONECT   22   21   86   87   88                                             
CONECT   23   21   89   90   91                                             
CONECT   24    7   25   26   92                                             
CONECT   25   24   93   94   95                                             
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33   96                                             
CONECT   30   29   31   32   97                                             
CONECT   31   30   98   99  100                                             
CONECT   32   30  101  102  103                                             
CONECT   33   29   34  104                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45  105                                             
CONECT   37   36   38  106  107                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40  108                                                  
CONECT   40   39   41  109                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  110                                                       
CONECT   43   41   44  111                                                  
CONECT   44   43   38  112                                                  
CONECT   45   36   46   47                                                  
CONECT   46   45  113  114  115                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   57  116                                             
CONECT   50   49   51  117  118                                             
CONECT   51   50   52   56                                                  
CONECT   52   51   53  119                                                  
CONECT   53   52   54  120                                                  
CONECT   54   53   55  121                                                  
CONECT   55   54   56  122                                                  
CONECT   56   55   51  123                                                  
CONECT   57   49   58   63                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65  124                                             
CONECT   61   60   62  125  126                                             
CONECT   62   61   63  127  128                                             
CONECT   63   62   64   57  129                                             
CONECT   64   63  130                                                       
CONECT   65   60   66  131                                                  
CONECT   66   65   67    3                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    4                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   17                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  268    0
END
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3D PDB for NP0020984 (Tutuilamide C)

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SMILES for NP0020984 (Tutuilamide C)
[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(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(=C(/[H])Cl)\C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[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])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 NP0020984 (Tutuilamide C)
InChI=1S/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3E)-N-[(1S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3-(chloromethylidene)pentanimidateGenerator
Chemical FormulaC48H64ClN7O11
Average Mass950.5300 Da
Monoisotopic Mass949.43523 Da
IUPAC Name(3E)-N-[(1S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]carbamoyl}-2-methylpropyl]-3-(chloromethylidene)pentanamide
Traditional Name(3E)-N-[(1S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]-3-(chloromethylidene)pentanamide
CAS Registry NumberNot Available
SMILES
CC\C(CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[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](NC(=O)\C(NC1=O)=C\C)C2=O)C(C)C)=C/Cl
InChI Identifier
InChI=1S/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1
InChI KeyACRBPKVYYHBULA-XUHCOFKKSA-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
SchizothrixNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.66ALOGPS
logP2.93ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area252.88 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity248.18 m³·mol⁻¹ChemAxon
Polarizability100.52 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027294  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID81424472  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683666  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References