NP-MRD: Showing NP-Card for C-1027 (NP0020996)

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Record Information

Version

1.0

Created at

2021-01-06 06:18:45 UTC

Updated at

2021-07-15 17:35:11 UTC

NP-MRD ID

NP0020996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-1027

Provided By

NPAtlas

Description

C-1027 is also known as lidamycin or C1027 chromophore. C-1027 is found in Streptomyces globisporus. It was first documented in 1988 (PMID: 3198492). Based on a literature review very few articles have been published on C-1027.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

102108  0  0  0  0            999 V2000
   10.1413    2.4755   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.2224   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    3.2273   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    2.9675   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    4.0381   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    3.8457   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    4.8873   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    6.2186   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    2.5484   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.4661   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.1540   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -0.8937   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.0352   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.2629    0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1144   -1.4671    1.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7088   -2.5607    2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.3680    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -3.0729    2.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -4.6273    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5993   -5.5081    1.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0573   -6.8914    1.6103 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2114   -5.2490    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -5.3658   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -5.0058   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -5.2549   -2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1906   -4.0709    2.8822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -4.7805    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -4.0898   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4558   -2.5482   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -2.2155   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -1.7142   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0555   -1.2286    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0843   -1.1486    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.4724    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -1.8574    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -1.7851   -0.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2122   -0.1457   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9648    6.2864    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    6.9466    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    6.4426   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.3509   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.9872   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.5526    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -0.5403    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -5.1610    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -4.4562    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -5.2968    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -6.8609    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -7.5066    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -5.7372   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -5.6131   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -4.6046    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -3.1565   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.6903   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.7883    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.4175    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.1691   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8596    1.3487   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833    2.0576   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212    3.0676   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.5533    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    0.1487    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567    1.5895    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    3.7145   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    4.7092    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    5.2513   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    5.7280    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940    3.6930    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    5.2855    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150    4.0863   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6763    2.6593    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7848   -0.4278   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   10.1413    2.4755   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.2224   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    3.2273   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    2.9675   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    4.0381   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    3.8457   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    4.8873   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    6.2186   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8531    1.4661   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.1540   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -0.8937   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114   -5.2490    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9512   -1.7142   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0843   -1.1486    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.4724    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -1.8574    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107563D          

102108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0020996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2O[C@]3([H])C#CC([H])=C(C#CC4=C([H])C([H])=C([H])[C@]34O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(OC(=O)C3=C4N([H])C(=O)C(OC4=C([H])C(OC([H])([H])[H])=C3[H])=C([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(C([H])=C2Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1

> <INCHI_KEY>
DGGZCXUXASNDAC-QQNGCVSVSA-N

> <FORMULA>
C43H42ClN3O13

> <MOLECULAR_WEIGHT>
844.27

> <EXACT_MASS>
843.2406161

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
84.55812088900365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7S,12R,13E,20R)-7-amino-25-chloro-20-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2^{3,6}.0^{16,20}]pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.0074009572434566

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.416231354110923

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90874937603127

> <JCHEM_PKA_STRONGEST_BASIC>
8.447439620284436

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999998

> <JCHEM_REFRACTIVITY>
219.39260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,12R,13E,20R)-7-amino-25-chloro-20-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2^{3,6}.0^{16,20}]pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   10.1413    2.4755   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.2224   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    3.2273   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    2.9675   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    4.0381   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    3.8457   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    4.8873   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    6.2186   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    2.5484   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 99  1  0
 55100  1  6
 56101  1  0
 58102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.141   2.475  -1.857  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.885   2.222  -1.538  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.956   3.227  -1.320  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.635   2.967  -0.984  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.775   4.038  -0.784  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.459   3.846  -0.451  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.567   4.887  -0.242  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.028   6.219  -0.376  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.010   2.548  -0.321  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.853   1.466  -0.517  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.305   0.154  -0.360  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.955  -0.894  -0.504  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.934   0.035  -0.018  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.384  -1.263   0.139  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.114  -1.467   1.634  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.709  -2.561   2.203  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.757  -3.368   2.029  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.904  -3.073   2.548  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.689  -4.627   1.255  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.599  -5.508   1.843  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.057  -6.891   1.610  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.211  -5.249   1.267  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.933  -5.366  -0.076  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.336  -5.006  -0.619  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.347  -5.255  -2.041  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.337  -4.520   0.174  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.057  -4.426   1.506  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -2.191  -4.071   2.882  0.00  0.00          Cl+0
HETATM   29  C   UNK     0       0.209  -4.781   2.074  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.632  -4.090  -0.323  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.775  -2.932  -1.126  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.456  -2.548  -1.640  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.437  -2.216  -1.886  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.951  -1.714  -1.963  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.210  -1.391  -0.653  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.056  -1.229   0.056  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.053  -1.218   0.432  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.368  -1.337   0.781  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.084  -1.149   1.845  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.468  -1.472   1.597  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.582  -1.857   0.327  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.302  -1.785  -0.322  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.346  -0.643  -1.210  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.835   0.489  -0.675  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.074   0.729  -1.353  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.800   1.758  -0.842  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.866   2.078  -1.906  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.578   1.254   0.357  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.072   3.005  -0.469  0.00  0.00           C+0
HETATM   50  N   UNK     0      -5.572   3.717   0.667  0.00  0.00           N+0
HETATM   51  C   UNK     0      -4.705   4.887   0.851  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.907   4.189   0.608  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.590   2.818  -0.214  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.516   2.306   1.104  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.024   1.690  -1.084  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.694   1.594  -0.766  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.190   1.657  -0.855  0.00  0.00           C+0
HETATM   58  N   UNK     0       7.070   0.562  -1.060  0.00  0.00           N+0
HETATM   59  C   UNK     0       8.438   0.839  -1.407  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.212  -0.146  -1.586  0.00  0.00           O+0
HETATM   61  H   UNK     0      10.434   3.514  -1.946  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.832   1.659  -2.019  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.152   5.045  -0.893  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.965   6.286   0.233  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.296   6.947   0.002  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.330   6.443  -1.426  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.970   2.351  -0.057  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.216  -1.987  -0.047  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.011  -1.553   1.808  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.393  -0.540   2.198  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.647  -5.161   1.364  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.534  -4.456   0.173  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.742  -5.297   2.915  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.070  -6.861   1.863  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.615  -7.507   2.337  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.559  -5.737  -0.939  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.460  -5.613  -2.494  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.145  -4.605   3.187  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.419  -3.156  -1.954  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.411  -1.690  -2.867  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.738  -0.788   2.842  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.268  -1.418   2.301  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.516  -2.169  -0.107  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.063   0.538   0.385  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.860   1.349  -2.742  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.883   2.058  -1.499  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.621   3.068  -2.388  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.086   1.553   1.300  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.649   0.149   0.291  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.657   1.589   0.319  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.149   3.715  -1.341  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.908   4.709   1.582  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.353   5.251  -0.123  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.320   5.728   1.289  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.494   3.693   1.431  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.997   5.285   0.880  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.415   4.086  -0.343  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.012   3.728  -0.350  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.676   2.659   1.489  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.168   1.933  -2.165  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.395   2.025   0.047  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.785  -0.428  -0.974  0.00  0.00           H+0
CONECT    1    2   61   62                                                  
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   57                                                  
CONECT    5    4    6   63                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   64   65   66                                             
CONECT    9    6   10   67                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35   68                                             
CONECT   15   14   16   69   70                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   71   72                                             
CONECT   20   19   21   22   73                                             
CONECT   21   20   74   75                                                  
CONECT   22   20   23   29                                                  
CONECT   23   22   24   76                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   77                                                       
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   78                                                  
CONECT   30   26   31                                                       
CONECT   31   30   32   42   79                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   80                                                  
CONECT   35   34   36   14                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   81                                                  
CONECT   40   39   41   82                                                  
CONECT   41   40   42   83                                                  
CONECT   42   41   43   38   31                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   55   84                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46   85   86   87                                             
CONECT   48   46   88   89   90                                             
CONECT   49   46   50   53   91                                             
CONECT   50   49   51   52                                                  
CONECT   51   50   92   93   94                                             
CONECT   52   50   95   96   97                                             
CONECT   53   49   54   55   98                                             
CONECT   54   53   99                                                       
CONECT   55   53   56   44  100                                             
CONECT   56   55  101                                                       
CONECT   57   10   58    4                                                  
CONECT   58   57   59  102                                                  
CONECT   59   58   60    2                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   25                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   34                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   44                                                            
CONECT   85   47                                                            
CONECT   86   47                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   51                                                            
CONECT   93   51                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   52                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   56                                                            
CONECT  102   58                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  216    0
END

RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   10.1413    2.4755   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.2224   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    3.2273   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    2.9675   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    4.0381   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    3.8457   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    4.8873   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    6.2186   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    2.5484   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.4661   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.1540   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -0.8937   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.0352   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.2629    0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1144   -1.4671    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -2.5607    2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.3680    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -3.0729    2.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -4.6273    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -5.5081    1.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0573   -6.8914    1.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -5.2490    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -5.3658   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -5.0058   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -5.2549   -2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -4.5201    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -4.4257    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -4.0709    2.8822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -4.7805    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -4.0898   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -2.9318   -1.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4558   -2.5482   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -2.2155   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -1.7142   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.3906   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.2286    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.2175    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -1.3367    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -1.1486    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.4724    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -1.8574    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -1.7851   -0.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3463   -0.6433   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    0.4894   -0.6753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0744    0.7290   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    1.7579   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8658    2.0783   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    1.2539    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    3.0048   -0.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5722    3.7171    0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    4.8873    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    4.1889    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    2.8176   -0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5158    2.3057    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    1.6901   -1.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6944    1.5939   -0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.6573   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    0.5619   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375    0.8385   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122   -0.1457   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    3.5135   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    1.6589   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    5.0447   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    6.2864    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    6.9466    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    6.4426   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.3509   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.9872   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.5526    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -0.5403    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -5.1610    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -4.4562    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -5.2968    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -6.8609    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -7.5066    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -5.7372   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -5.6131   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -4.6046    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -3.1565   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.6903   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.7883    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.4175    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.1691   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.5375    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596    1.3487   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833    2.0576   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212    3.0676   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.5533    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    0.1487    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567    1.5895    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    3.7145   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    4.7092    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    5.2513   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    5.7280    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940    3.6930    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    5.2855    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150    4.0863   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    3.7275   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    2.6593    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.9328   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    2.0247    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -0.4278   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Lidamycin	MeSH
C1027 Chromoprotein	MeSH
C1027 Chromophore	MeSH
(1R,7S,12R,13E,20R)-7-Amino-4-chloro-20-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2,.0,]pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 3-hydroxy-7-methoxy-2-methylidene-2H-1,4-benzoxazine-5-carboxylic acid	Generator

Chemical Formula

C₄₃H₄₂ClN₃O₁₃

Average Mass

844.2700 Da

Monoisotopic Mass

843.24062 Da

IUPAC Name

(1R,7S,12R,13E,20R)-7-amino-25-chloro-20-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2^{3,6}.0^{16,20}]pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC(=O)C(=C)O2)C(=C1)C(=O)O[C@H]1COC(=O)C[C@H](N)C2=CC(O)=C(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[C@@H]1OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C)C(Cl)=C2

InChI Identifier

InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1

InChI Key

DGGZCXUXASNDAC-QQNGCVSVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces globisporus	NPAtlas	3198492

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.79	ALOGPS
logP	3.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	217.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	219.39 m³·mol⁻¹	ChemAxon
Polarizability	84.56 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018592

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8138248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

C-1027

METLIN ID

Not Available

PubChem Compound

9962646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Otani T, Minami Y, Marunaka T, Zhang R, Xie MY: A new macromolecular antitumor antibiotic, C-1027. II. Isolation and physico-chemical properties. J Antibiot (Tokyo). 1988 Nov;41(11):1580-5. doi: 10.7164/antibiotics.41.1580. [PubMed:3198492 ]

Showing NP-Card for C-1027 (NP0020996)

MOL for NP0020996 (C-1027)

3D MOL for NP0020996 (C-1027)

3D SDF for NP0020996 (C-1027)

3D-SDF for NP0020996 (C-1027)

PDB for NP0020996 (C-1027)

3D PDB for NP0020996 (C-1027)

SMILES for NP0020996 (C-1027)

INCHI for NP0020996 (C-1027)

Structure for NP0020996 (C-1027)

3D Structure for NP0020996 (C-1027)