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Showing NP-Card for Hangtaimycin (NP0015259)

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Record Information
Version2.0
Created at2021-01-06 00:26:02 UTC
Updated at2021-07-15 17:19:28 UTC
NP-MRD IDNP0015259
Secondary Accession NumbersNone
Natural Product Identification
Common NameHangtaimycin
Provided ByNPAtlasNPAtlas Logo
Description Hangtaimycin is found in Streptomyces and Streptomyces spectabilis. Hangtaimycin was first documented in 2016 (PMID: 26956796). Based on a literature review very few articles have been published on (2Z,4E)-N-[1-({1-[(2Z,5R)-2-ethylidene-5-[(1H-indol-3-yl)methyl]-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl}-C-hydroxycarbonimidoyl)eth-1-en-1-yl]-8-(2-{hydroxy[(1-hydroxy-4-{[(2Z,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]amino}-2-methylpent-2-en-1-ylidene)amino]methyl}-6-oxo-3,6-dihydro-2H-pyran-4-yl)octa-2,4-dienimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015259 (Hangtaimycin)


  Mrv1652307042107093D          

129132  0  0  0  0            999 V2000
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   -3.0887    3.7216    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    4.6331    1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7778    3.6888    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0015259 (Hangtaimycin)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   -5.7815    3.0380    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484    2.2107    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    2.4515    1.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    3.7216    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015259 (Hangtaimycin)


  Mrv1652307042107093D          

129132  0  0  0  0            999 V2000
   -5.7815    3.0380    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0887    3.7216    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7778    3.6888    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0969    0.4426    2.0222 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.2686    0.1110    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -0.2935    0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0706    0.7330    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    0.0600    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    0.4449   -0.5827 N   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4189    0.0733   -1.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3775   -0.4262   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0188   -0.1537    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5705   -1.1414   -0.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7986   -2.0465    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470   -2.1781    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0625   -2.7328    0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1182   -1.9077    1.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5529   -0.6774    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6432   -0.5864    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7111    0.6813   -0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7119    1.4065    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4131    2.7631   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3397    3.2789    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5965    2.4564    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9154    1.1064    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9867    0.5696    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4940   -3.3504   -0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9863   -4.7003   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3731   -2.5174   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1385   -2.7678   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3993   -1.4037   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6451   -0.4707   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0606    0.8581   -2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653   -0.8116   -2.4053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6376    0.0790   -2.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337   -1.9404   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -2.8101   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    2.6486   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    4.0914    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.6008    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    5.3977    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    4.3251    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.5382    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.5815    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    0.0016    2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.1448    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.7638    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    0.7054    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.7239    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    2.1919    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    3.0466   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    0.6057    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.5995    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -3.1997   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -1.3734   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896    1.0691    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    1.1071    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9980   -0.3166    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333   -1.1360   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3203    0.5773   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787   -0.4285   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6860   -1.8132   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3823   -1.8579   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2580   -1.8359    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   -2.1742    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837   -2.0192    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6975   -0.1374    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5479   -1.2205    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9298    0.3022   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1932   -0.5287    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5786    1.0621    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -0.9139    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.7616   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0714   -2.4904    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8270   -1.5677    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3055   -1.4154   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0313    3.3898   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(N([H])C(=O)C(=C(/[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])OC(=O)C([H])=C(C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(\[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N2C(=O)[C@]([H])(N(C(=O)\C2=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H61N7O11/c1-9-11-15-23-41(58)52-31(4)25-30(3)45(61)55-47(63)40-26-34(27-43(60)68-40)20-16-13-12-14-17-24-42(59)53-32(5)46(62)54-44(33(6)67-8)50(66)57-38(10-2)48(64)56(7)39(49(57)65)28-35-29-51-37-22-19-18-21-36(35)37/h9-12,14-15,17-19,21-25,27,29,31,33,39-40,44,47,51,63H,5,13,16,20,26,28H2,1-4,6-8H3,(H,52,58)(H,53,59)(H,54,62)(H,55,61)/b11-9+,14-12+,23-15-,24-17-,30-25+,38-10-/t31-,33+,39+,40-,44-,47+/m0/s1

> <INCHI_KEY>
LGOZWCQQHDTENY-PILILVDOSA-N

> <FORMULA>
C50H61N7O11

> <MOLECULAR_WEIGHT>
936.076

> <EXACT_MASS>
935.442905812

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
102.35018309823802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-N-(1-{[(2S,3R)-1-[(2Z,5R)-2-ethylidene-5-[(1H-indol-3-yl)methyl]-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamoyl}eth-1-en-1-yl)-8-[(2S)-2-[(R)-[(2E,4S)-4-[(2Z,4E)-hexa-2,4-dienamido]-2-methylpent-2-enamido](hydroxy)methyl]-6-oxo-3,6-dihydro-2H-pyran-4-yl]octa-2,4-dienamide

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
3.625784594666663

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.000878178948042

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.520304310653067

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03673258925153822

> <JCHEM_POLAR_SURFACE_AREA>
245.64

> <JCHEM_REFRACTIVITY>
261.01250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-N-(1-{[(2S,3R)-1-[(2Z,5R)-2-ethylidene-5-(1H-indol-3-ylmethyl)-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamoyl}eth-1-en-1-yl)-8-[(2S)-2-[(R)-[(2E,4S)-4-[(2Z,4E)-hexa-2,4-dienamido]-2-methylpent-2-enamido](hydroxy)methyl]-6-oxo-2,3-dihydropyran-4-yl]octa-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015259 (Hangtaimycin)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   -5.7815    3.0380    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484    2.2107    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    2.4515    1.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    3.7216    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    4.6331    1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    4.2749    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.6888    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    2.3029    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    1.8765    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    0.4426    2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015259 (Hangtaimycin)

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      -5.782   3.038   0.263  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.848   2.211   0.478  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.535   2.451   1.013  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.089   3.722   1.399  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.028   4.633   1.234  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.894   4.275   1.904  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.778   3.689   2.136  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.485   2.303   1.932  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.765   1.877   2.220  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.097   0.443   2.022  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.154   0.309   0.966  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.345   1.136   1.336  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.433   1.022   0.347  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.816   2.081  -0.325  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.895   2.021  -1.309  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.288   2.998  -1.974  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.493   0.730  -1.469  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.528  -0.020  -0.279  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.287  -1.296  -0.286  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.677  -2.298  -0.972  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.689  -1.095  -0.593  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.504  -0.533   0.406  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.943  -0.196   1.510  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.921  -0.314   0.294  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.631   0.415   1.410  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.608  -0.666  -0.751  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.053  -0.477  -0.918  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.521  -1.210  -2.210  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.764  -1.152   0.146  0.00  0.00           N+0
HETATM   30  C   UNK     0      15.180  -0.866   0.401  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.695  -0.078  -0.378  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.755  -1.537   1.511  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.019  -1.467   1.832  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.964  -0.694   1.064  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.255  -0.647   1.409  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.269   0.111   0.668  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.065  -0.294   0.116  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.071   0.733   0.034  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.062   0.060   0.365  0.00  0.00           O+0
HETATM   40  N   UNK     0      -6.204   0.445  -0.583  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.419   0.073  -1.259  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.377  -0.426  -0.351  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.019  -0.154   0.899  0.00  0.00           O+0
HETATM   44  N   UNK     0      -9.570  -1.141  -0.365  0.00  0.00           N+0
HETATM   45  C   UNK     0      -9.799  -2.046   0.796  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.847  -2.178   1.595  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.063  -2.733   0.984  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.118  -1.908   1.585  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.553  -0.677   0.887  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.643  -0.586   0.046  0.00  0.00           C+0
HETATM   51  N   UNK     0     -13.711   0.681  -0.392  0.00  0.00           N+0
HETATM   52  C   UNK     0     -12.712   1.407   0.129  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.413   2.763  -0.026  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.340   3.279   0.655  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.597   2.456   1.459  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.915   1.106   1.595  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.987   0.570   0.926  0.00  0.00           C+0
HETATM   58  N   UNK     0     -11.494  -3.350  -0.275  0.00  0.00           N+0
HETATM   59  C   UNK     0     -11.986  -4.700  -0.283  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.373  -2.517  -1.409  0.00  0.00           C+0
HETATM   61  O   UNK     0     -12.139  -2.768  -2.403  0.00  0.00           O+0
HETATM   62  C   UNK     0     -10.399  -1.404  -1.443  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.645  -0.471  -2.357  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.061   0.858  -2.206  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.965  -0.812  -2.405  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.638   0.079  -2.856  0.00  0.00           C+0
HETATM   67  O   UNK     0      -6.334  -1.940  -2.015  0.00  0.00           O+0
HETATM   68  C   UNK     0      -5.836  -2.810  -2.940  0.00  0.00           C+0
HETATM   69  H   UNK     0      -6.773   2.649  -0.177  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.876   4.091   0.424  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.961   1.601   1.087  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.927   5.398   2.133  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.037   4.325   2.538  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.139   1.538   1.567  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.456   2.582   2.579  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.478   0.002   2.982  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.169  -0.145   1.785  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.408  -0.764   0.802  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.691   0.705   0.004  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.767   0.724   2.303  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.054   2.192   1.455  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.309   3.047  -0.153  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.946   0.606   0.560  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.301  -1.599   0.822  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.059  -3.200  -0.788  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.017  -1.373  -1.538  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.390   1.069   0.968  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.878   1.107   1.910  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.998  -0.317   2.128  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.033  -1.136  -1.571  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.320   0.577  -1.045  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.879  -0.429  -2.935  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.686  -1.813  -2.572  0.00  0.00           H+0
HETATM   94  H   UNK     0      14.382  -1.858  -1.989  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.258  -1.836   0.721  0.00  0.00           H+0
HETATM   96  H   UNK     0      15.113  -2.174   2.174  0.00  0.00           H+0
HETATM   97  H   UNK     0      17.384  -2.019   2.736  0.00  0.00           H+0
HETATM   98  H   UNK     0      17.698  -0.137   0.208  0.00  0.00           H+0
HETATM   99  H   UNK     0      19.548  -1.220   2.292  0.00  0.00           H+0
HETATM  100  H   UNK     0      19.930   0.302  -0.385  0.00  0.00           H+0
HETATM  101  H   UNK     0      21.193  -0.529   0.535  0.00  0.00           H+0
HETATM  102  H   UNK     0      20.579   1.062   1.126  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.082  -0.914   1.034  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.535  -0.762  -0.744  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.900  -0.889  -0.506  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.736   1.077  -1.745  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.899  -3.591   1.743  0.00  0.00           H+0
HETATM  108  H   UNK     0     -13.071  -2.490   1.789  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.827  -1.568   2.631  0.00  0.00           H+0
HETATM  110  H   UNK     0     -14.306  -1.415  -0.207  0.00  0.00           H+0
HETATM  111  H   UNK     0     -14.426   1.077  -1.032  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.031   3.390  -0.666  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.077   4.346   0.550  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.744   2.864   2.002  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.324   0.469   2.232  0.00  0.00           H+0
HETATM  116  H   UNK     0     -12.799  -4.865   0.472  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.210  -5.036  -1.297  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.122  -5.347   0.074  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.271  -0.761  -3.192  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.893   1.187  -1.158  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.485   1.281  -3.013  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.040   1.523  -2.347  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.450  -0.851  -3.342  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.487  -0.112  -3.920  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.839   1.098  -2.595  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.810  -0.363  -2.284  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.873  -2.296  -3.377  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.470  -2.777  -3.882  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.699  -3.811  -2.613  0.00  0.00           H+0
CONECT    1    2   69   70                                                  
CONECT    2    1    3   38                                                  
CONECT    3    2    4   71                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   72                                                  
CONECT    7    6    8   73                                                  
CONECT    8    7    9   74                                                  
CONECT    9    8   10   75                                                  
CONECT   10    9   11   76   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13   80   81                                             
CONECT   13   12   14   37                                                  
CONECT   14   13   15   82                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   37   83                                             
CONECT   19   18   20   21   84                                             
CONECT   20   19   85                                                       
CONECT   21   19   22   86                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   87   88   89                                             
CONECT   26   24   27   90                                                  
CONECT   27   26   28   29   91                                             
CONECT   28   27   92   93   94                                             
CONECT   29   27   30   95                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   96                                                  
CONECT   33   32   34   97                                                  
CONECT   34   33   35   98                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35  100  101  102                                             
CONECT   37   18   13  103  104                                             
CONECT   38    2   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  105                                                  
CONECT   41   40   42   65  106                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   62                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   58  107                                             
CONECT   48   47   49  108  109                                             
CONECT   49   48   50   57                                                  
CONECT   50   49   51  110                                                  
CONECT   51   50   52  111                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54  112                                                  
CONECT   54   53   55  113                                                  
CONECT   55   54   56  114                                                  
CONECT   56   55   57  115                                                  
CONECT   57   56   49   52                                                  
CONECT   58   47   59   60                                                  
CONECT   59   58  116  117  118                                             
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   44                                                  
CONECT   63   62   64  119                                                  
CONECT   64   63  120  121  122                                             
CONECT   65   41   66   67  123                                             
CONECT   66   65  124  125  126                                             
CONECT   67   65   68                                                       
CONECT   68   67  127  128  129                                             
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    3                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   14                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   55                                                            
CONECT  115   56                                                            
CONECT  116   59                                                            
CONECT  117   59                                                            
CONECT  118   59                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
CONECT  121   64                                                            
CONECT  122   64                                                            
CONECT  123   65                                                            
CONECT  124   66                                                            
CONECT  125   66                                                            
CONECT  126   66                                                            
CONECT  127   68                                                            
CONECT  128   68                                                            
CONECT  129   68                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  264    0
END
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3D PDB for NP0015259 (Hangtaimycin)

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SMILES for NP0015259 (Hangtaimycin)
[H]O[C@@]([H])(N([H])C(=O)C(=C(/[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])OC(=O)C([H])=C(C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(\[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N2C(=O)[C@]([H])(N(C(=O)\C2=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C1([H])[H]
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INCHI for NP0015259 (Hangtaimycin)
InChI=1S/C50H61N7O11/c1-9-11-15-23-41(58)52-31(4)25-30(3)45(61)55-47(63)40-26-34(27-43(60)68-40)20-16-13-12-14-17-24-42(59)53-32(5)46(62)54-44(33(6)67-8)50(66)57-38(10-2)48(64)56(7)39(49(57)65)28-35-29-51-37-22-19-18-21-36(35)37/h9-12,14-15,17-19,21-25,27,29,31,33,39-40,44,47,51,63H,5,13,16,20,26,28H2,1-4,6-8H3,(H,52,58)(H,53,59)(H,54,62)(H,55,61)/b11-9+,14-12+,23-15-,24-17-,30-25+,38-10-/t31-,33+,39+,40-,44-,47+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2Z,4E)-N-[1-({1-[(2Z,5R)-2-ethylidene-5-[(1H-indol-3-yl)methyl]-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl}-C-hydroxycarbonimidoyl)eth-1-en-1-yl]-8-(2-{hydroxy[(1-hydroxy-4-{[(2Z,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]amino}-2-methylpent-2-en-1-ylidene)amino]methyl}-6-oxo-3,6-dihydro-2H-pyran-4-yl)octa-2,4-dienimidateGenerator
Chemical FormulaC50H61N7O11
Average Mass936.0760 Da
Monoisotopic Mass935.44291 Da
IUPAC Name(2Z,4E)-N-(1-{[(2S,3R)-1-[(2Z,5R)-2-ethylidene-5-[(1H-indol-3-yl)methyl]-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamoyl}eth-1-en-1-yl)-8-[(2S)-2-[(R)-[(2E,4S)-4-[(2Z,4E)-hexa-2,4-dienamido]-2-methylpent-2-enamido](hydroxy)methyl]-6-oxo-3,6-dihydro-2H-pyran-4-yl]octa-2,4-dienamide
Traditional Name(2Z,4E)-N-(1-{[(2S,3R)-1-[(2Z,5R)-2-ethylidene-5-(1H-indol-3-ylmethyl)-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamoyl}eth-1-en-1-yl)-8-[(2S)-2-[(R)-[(2E,4S)-4-[(2Z,4E)-hexa-2,4-dienamido]-2-methylpent-2-enamido](hydroxy)methyl]-6-oxo-2,3-dihydropyran-4-yl]octa-2,4-dienamide
CAS Registry NumberNot Available
SMILES
COC(C)C(NC(=O)C(=C)NC(=O)\C=C/C=C/CCCC1=CC(=O)OC(C1)C(O)NC(=O)C(C)=CC(C)NC(=O)\C=C/C=C/C)C(=O)N1C(=O)[C@@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)\C1=C\C
InChI Identifier
InChI=1S/C50H61N7O11/c1-9-11-15-23-41(58)52-31(4)25-30(3)45(61)55-47(63)40-26-34(27-43(60)68-40)20-16-13-12-14-17-24-42(59)53-32(5)46(62)54-44(33(6)67-8)50(66)57-38(10-2)48(64)56(7)39(49(57)65)28-35-29-51-37-22-19-18-21-36(35)37/h9-12,14-15,17-19,21-25,27,29,31,33,39-40,44,47,51,63H,5,13,16,20,26,28H2,1-4,6-8H3,(H,52,58)(H,53,59)(H,54,62)(H,55,61)/b11-9+,14-12+,23-15-,24-17-,30-25?,38-10-/t31?,33?,39-,40?,44?,47?/m1/s1
InChI KeyLGOZWCQQHDTENY-PILILVDOSA-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 spectabilisLOTUS 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
logP5.06ALOGPS
logP3.63ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)10.52ChemAxon
pKa (Strongest Basic)-0.037ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area245.64 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity261.01 m³·mol⁻¹ChemAxon
Polarizability102.35 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021537  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445365  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589388  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zuo L, Jiang B, Jiang Z, Zhao W, Li S, Liu H, Hong B, Yu L, Zuo L, Wu L: Hangtaimycin, a peptide secondary metabolite discovered from Streptomyces spectabilis CPCC 200148 by chemical screening. J Antibiot (Tokyo). 2016 Nov;69(11):835-838. doi: 10.1038/ja.2016.29. Epub 2016 Mar 9. [PubMed:26956796  ]