Np mrd loader

Showing NP-Card for Tutuilamide B (NP0020983)

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Record Information
Version2.0
Created at2021-01-06 06:18:12 UTC
Updated at2021-07-15 17:35:09 UTC
NP-MRD IDNP0020983
Secondary Accession NumbersNone
Natural Product Identification
Common NameTutuilamide B
Provided ByNPAtlasNPAtlas Logo
Description Tutuilamide B is found in Schizothrix. Based on a literature review very few articles have been published on Tutuilamide B.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020983 (Tutuilamide B)


  Mrv1652307042107563D          

138141  0  0  0  0            999 V2000
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 66135  1  0  0  0  0
 67136  1  1  0  0  0
 68137  1  0  0  0  0
 69138  1  0  0  0  0
M  END
Download

3D MOL for NP0020983 (Tutuilamide B)

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
    2.7887    0.6200   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.4635   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    0.9147   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.5174   -2.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -1.3148   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7494    0.6786   -2.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0020983 (Tutuilamide B)


  Mrv1652307042107563D          

138141  0  0  0  0            999 V2000
    2.7887    0.6200   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.4635   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    0.9147   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.5174   -2.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -1.3148   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -2.1280   -1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -1.3711    0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8996   -0.3670    0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.5472   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3147    0.4050   -0.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1165    0.6906   -1.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5575    0.4667   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3626    0.8207   -2.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7781    0.2891   -3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    0.6786   -2.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020983

> <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])(N([H])C(=O)C([H])([H])C(=C(/[H])Cl)\C([H])([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/C50H67ClN8O12/c1-10-34-44(64)54-35-20-21-39(62)59(48(35)68)37(24-31-14-12-11-13-15-31)49(69)58(9)36(23-32-16-18-33(60)19-17-32)45(65)56-41(27(4)5)50(70)71-30(8)42(47(67)53-34)57-46(66)40(26(2)3)55-43(63)29(7)52-38(61)22-28(6)25-51/h10-19,25-27,29-30,35-37,39-42,60,62H,20-24H2,1-9H3,(H,52,61)(H,53,67)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/b28-25+,34-10-/t29-,30+,35-,36-,37-,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
PYLRNHULHGBIRT-AQSLWEGCSA-N

> <FORMULA>
C50H67ClN8O12

> <MOLECULAR_WEIGHT>
1007.58

> <EXACT_MASS>
1006.4566973

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
106.43633615019412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-N-[(1S)-1-{[(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]carbamoyl}ethyl]-4-chloro-3-methylbut-3-enamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.9502629156666644

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.525684896909365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499444713125753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
281.97999999999996

> <JCHEM_REFRACTIVITY>
260.87750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-N-[(1S)-1-{[(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]carbamoyl}ethyl]-4-chloro-3-methylbut-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020983 (Tutuilamide B)

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
    2.7887    0.6200   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.4635   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    0.9147   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.5174   -2.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -1.3148   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -2.1280   -1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -1.3711    0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8996   -0.3670    0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.5472   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -1.6481   -0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4050   -0.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1165    0.6906   -1.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5575    0.4667   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    0.0051   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.8207   -2.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7781    0.2891   -3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    0.6786   -2.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    0.2388   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3336   -0.1921   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.2919   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8739   -0.3438   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7419    0.1453    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059   -1.3597   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6308   -2.1470    0.3795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    1.6696    0.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6310    1.5084    2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    2.6079   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -1.6242    1.3258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9542   -2.5957    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -0.4535    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.0128    3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    0.4355    4.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.0162    3.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5228   -1.1060    4.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2034   -2.4801    3.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.8682    5.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.0700    2.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    0.5147    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.6491    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.1179    2.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5613   -1.5911    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -2.1804    2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -2.3099    3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014   -2.9021    4.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -3.3968    3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -3.9976    3.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9366   -3.2774    1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -2.6712    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    0.5962    1.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091    0.7856    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124    1.1886    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    2.4968    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    0.8673   -1.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5589   -0.2172   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9755    0.2040   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5409    0.9558   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8421    1.4315   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6116    1.1468   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0553    0.3957   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7579   -0.0652   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.8740   -1.9233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    0.4430   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -0.6399   -1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.5462   -1.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7946    1.4163   -3.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.9869   -4.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.5106   -3.2836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3899    1.2198   -4.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.6208   -1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    1.8061   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.8480   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.2219   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.2702   -5.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.2760   -4.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    2.5667   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.9781   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -2.3376   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.5515    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -0.1480    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0565   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    1.9908   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -0.8288   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    0.5192   -4.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.7915   -3.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    0.9700   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2716   -0.1998   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.3751   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6190   -0.6870    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7257    0.6391    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    0.9248    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825   -1.6918   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    2.2480    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.9069    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.4766    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    2.0818    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.8859    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    3.5951   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1641   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -2.2159    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -3.5301    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.1074    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -2.7711    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.9403    4.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020983 (Tutuilamide B)

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       2.789   0.620  -4.197  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.981   1.464  -3.279  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.182   0.915  -2.349  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.154  -0.517  -2.295  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.050  -1.315  -1.134  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.045  -2.128  -1.099  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.910  -1.371   0.044  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.900  -0.367   0.202  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.237  -0.547  -0.310  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.421  -1.648  -0.934  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.315   0.405  -0.160  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.117   0.691  -1.305  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.558   0.467  -1.258  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.977   0.005  -0.205  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.363   0.821  -2.442  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.778   0.289  -3.719  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.749   0.679  -2.398  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.593   0.239  -1.385  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.334  -0.192  -0.250  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.103   0.292  -1.679  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.874  -0.344  -0.598  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.742   0.145   0.799  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.706  -1.360  -0.842  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      14.631  -2.147   0.380  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       5.038   1.670   0.599  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.631   1.508   2.020  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.079   2.608  -0.092  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.122  -1.624   1.326  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.954  -2.596   2.142  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.816  -0.454   1.976  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.299  -0.013   3.097  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.018   0.436   4.064  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.190   0.016   3.364  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.523  -1.106   4.295  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.203  -2.480   3.820  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.757  -0.868   5.615  0.00  0.00           C+0
HETATM   37  N   UNK     0      -1.942   0.070   2.133  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.207   0.515   1.826  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.365   1.649   1.224  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.547  -0.118   2.079  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.561  -1.591   2.034  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.853  -2.180   2.347  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.218  -2.310   3.686  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.401  -2.902   4.043  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.285  -3.397   3.120  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.491  -3.998   3.510  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.937  -3.277   1.795  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.726  -2.671   1.421  0.00  0.00           C+0
HETATM   49  N   UNK     0      -5.602   0.596   1.406  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.809   0.786   2.283  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.712   1.189   0.155  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.998   2.497   0.313  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.624   0.867  -1.258  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.559  -0.217  -1.775  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.976   0.204  -1.580  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.541   0.956  -2.605  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.842   1.432  -2.579  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.612   1.147  -1.492  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.055   0.396  -0.462  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.758  -0.065  -0.511  0.00  0.00           C+0
HETATM   61  N   UNK     0      -4.363   0.874  -1.923  0.00  0.00           N+0
HETATM   62  C   UNK     0      -3.065   0.443  -1.580  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.637  -0.640  -1.107  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.065   1.546  -1.869  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.795   1.416  -3.345  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.086   0.987  -4.006  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.311   1.511  -3.284  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.390   1.220  -4.045  0.00  0.00           O+0
HETATM   69  N   UNK     0      -0.927   1.621  -1.055  0.00  0.00           N+0
HETATM   70  C   UNK     0       0.427   1.806  -1.489  0.00  0.00           C+0
HETATM   71  O   UNK     0       1.074   2.848  -1.107  0.00  0.00           O+0
HETATM   72  H   UNK     0       3.269  -0.222  -3.655  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.131   0.270  -5.018  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.540   1.276  -4.685  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.027   2.567  -3.350  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.211  -0.978  -3.264  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.499  -2.338  -0.111  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.687   0.552   0.698  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.060  -0.148   0.559  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.665   1.056  -2.174  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.162   1.991  -2.457  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.656  -0.829  -3.688  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.444   0.519  -4.586  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.820   0.792  -3.960  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.252   0.970  -3.326  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.272  -0.200  -2.631  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.381   1.375  -1.783  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.619  -0.687   1.520  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.726   0.639   1.058  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.937   0.925   0.898  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.783  -1.692  -1.900  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.027   2.248   0.638  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.415   1.907   2.745  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.420   0.477   2.327  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.698   2.082   2.205  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.230   2.886   0.599  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.552   3.595  -0.365  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.732   2.164  -1.038  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.241  -2.216   0.978  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.393  -3.530   2.374  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.119  -2.107   3.149  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.943  -2.771   1.713  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.368   0.940   4.028  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.584  -1.100   4.616  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.306  -2.492   2.722  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.149  -2.708   4.064  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.888  -3.255   4.255  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.291  -1.365   6.447  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.257  -1.307   5.554  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.764   0.223   5.816  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.359  -0.298   1.291  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.648   0.103   3.208  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.146  -2.015   1.079  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.816  -1.942   2.805  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.536  -1.920   4.422  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.686  -3.001   5.104  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.272  -3.350   3.593  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.633  -3.676   1.063  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.480  -2.616   0.373  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.443  -0.085   2.303  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.461   0.914   3.357  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.319   1.732   2.065  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.224   1.777  -1.785  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.311  -1.205  -1.403  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.441  -0.331  -2.882  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.984   1.217  -3.499  0.00  0.00           H+0
HETATM  127  H   UNK     0     -10.228   2.021  -3.434  0.00  0.00           H+0
HETATM  128  H   UNK     0     -11.638   1.517  -1.467  0.00  0.00           H+0
HETATM  129  H   UNK     0     -10.715   0.205   0.378  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.376  -0.650   0.289  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.577   2.558  -1.776  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.072   0.626  -3.534  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.415   2.380  -3.748  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.121   1.416  -5.030  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.140  -0.116  -4.111  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.177   2.580  -3.062  0.00  0.00           H+0
HETATM  137  H   UNK     0      -5.597   1.933  -4.677  0.00  0.00           H+0
HETATM  138  H   UNK     0      -1.032   1.569  -0.010  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75                                                  
CONECT    3    2    4   70                                                  
CONECT    4    3    5   76                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28   77                                             
CONECT    8    7    9   78                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   25   79                                             
CONECT   12   11   13   80                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   81                                             
CONECT   16   15   82   83   84                                             
CONECT   17   15   18   85                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   86   87                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   88   89   90                                             
CONECT   23   21   24   91                                                  
CONECT   24   23                                                            
CONECT   25   11   26   27   92                                             
CONECT   26   25   93   94   95                                             
CONECT   27   25   96   97   98                                             
CONECT   28    7   29   30   99                                             
CONECT   29   28  100  101  102                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37  103                                             
CONECT   34   33   35   36  104                                             
CONECT   35   34  105  106  107                                             
CONECT   36   34  108  109  110                                             
CONECT   37   33   38  111                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49  112                                             
CONECT   41   40   42  113  114                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44  115                                                  
CONECT   44   43   45  116                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  117                                                       
CONECT   47   45   48  118                                                  
CONECT   48   47   42  119                                                  
CONECT   49   40   50   51                                                  
CONECT   50   49  120  121  122                                             
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   61  123                                             
CONECT   54   53   55  124  125                                             
CONECT   55   54   56   60                                                  
CONECT   56   55   57  126                                                  
CONECT   57   56   58  127                                                  
CONECT   58   57   59  128                                                  
CONECT   59   58   60  129                                                  
CONECT   60   59   55  130                                                  
CONECT   61   53   62   67                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69  131                                             
CONECT   65   64   66  132  133                                             
CONECT   66   65   67  134  135                                             
CONECT   67   66   68   61  136                                             
CONECT   68   67  137                                                       
CONECT   69   64   70  138                                                  
CONECT   70   69   71    3                                                  
CONECT   71   70                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    4                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   29                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   60                                                            
CONECT  131   64                                                            
CONECT  132   65                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   68                                                            
CONECT  138   69                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  282    0
END
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3D PDB for NP0020983 (Tutuilamide B)

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SMILES for NP0020983 (Tutuilamide B)
[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])(N([H])C(=O)C([H])([H])C(=C(/[H])Cl)\C([H])([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 NP0020983 (Tutuilamide B)
InChI=1S/C50H67ClN8O12/c1-10-34-44(64)54-35-20-21-39(62)59(48(35)68)37(24-31-14-12-11-13-15-31)49(69)58(9)36(23-32-16-18-33(60)19-17-32)45(65)56-41(27(4)5)50(70)71-30(8)42(47(67)53-34)57-46(66)40(26(2)3)55-43(63)29(7)52-38(61)22-28(6)25-51/h10-19,25-27,29-30,35-37,39-42,60,62H,20-24H2,1-9H3,(H,52,61)(H,53,67)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/b28-25+,34-10-/t29-,30+,35-,36-,37-,39+,40-,41-,42-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3E)-N-[(1S)-1-{[(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]-C-hydroxycarbonimidoyl}ethyl]-4-chloro-3-methylbut-3-enimidateGenerator
Chemical FormulaC50H67ClN8O12
Average Mass1007.5800 Da
Monoisotopic Mass1006.45670 Da
IUPAC Name(3E)-N-[(1S)-1-{[(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]carbamoyl}ethyl]-4-chloro-3-methylbut-3-enamide
Traditional Name(3E)-N-[(1S)-1-{[(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]carbamoyl}ethyl]-4-chloro-3-methylbut-3-enamide
CAS Registry NumberNot Available
SMILES
C\C=C1/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C\C(C)=C\Cl)C(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C50H67ClN8O12/c1-10-34-44(64)54-35-20-21-39(62)59(48(35)68)37(24-31-14-12-11-13-15-31)49(69)58(9)36(23-32-16-18-33(60)19-17-32)45(65)56-41(27(4)5)50(70)71-30(8)42(47(67)53-34)57-46(66)40(26(2)3)55-43(63)29(7)52-38(61)22-28(6)25-51/h10-19,25-27,29-30,35-37,39-42,60,62H,20-24H2,1-9H3,(H,52,61)(H,53,67)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/b28-25+,34-10-/t29-,30+,35-,36-,37-,39+,40-,41-,42-/m0/s1
InChI KeyPYLRNHULHGBIRT-AQSLWEGCSA-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
logP3.17ALOGPS
logP1.95ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area281.98 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity260.88 m³·mol⁻¹ChemAxon
Polarizability106.44 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027293  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID81424471  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683665  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References