NP-MRD: Showing NP-Card for C-1027 chromophore II (NP0001719)

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Record Information

Version

2.0

Created at

2020-09-29 17:16:07 UTC

Updated at

2021-07-15 16:45:08 UTC

NP-MRD ID

NP0001719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-1027 chromophore II

Provided By

NPAtlas

Description

(13E)-7-amino-4-chloro-20-{[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2³,⁶.0¹⁶,²⁰]Pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 3-hydroxy-7-methoxy-2-methyl-2H-1,4-benzoxazine-5-carboxylate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. C-1027 chromophore II is found in Streptomyces globisporus C-1027. Based on a literature review very few articles have been published on (13E)-7-amino-4-chloro-20-{[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2³,⁶.0¹⁶,²⁰]Pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 3-hydroxy-7-methoxy-2-methyl-2H-1,4-benzoxazine-5-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117053D          

104110  0  0  0  0            999 V2000
    7.6312    6.1327    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    5.6632    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    4.3093    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    3.4453    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    2.1049    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    1.6644    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    2.4895    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.0688   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.9636   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.8421   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.4343   -1.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1355   -0.3038   -2.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4812   -1.5712   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -2.6554   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.1007   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -3.5553   -1.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -4.8679   -1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5243   -5.7503   -2.3381 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5731   -4.6921   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -4.6792    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -4.4368    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -4.5003    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -4.2070   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.2346   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -4.1557   -3.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -4.4722   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.9332   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -2.6383   -0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800   -1.9885    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.4747    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7151    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.2014   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.4286   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.7117   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.2248   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.3872   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -2.0044   -3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -2.2084   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -1.7308   -1.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -0.6166   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    0.3464   -0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1469    1.5377   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    2.1307    0.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8726    3.5886    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    1.4876    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    1.9220    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9593    2.8268    2.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    2.8965    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639    3.8642    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.6192    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8609    1.4196    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    0.3971   -0.6985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0444    0.2591   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    3.8158    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    0.3029    1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -0.5265    2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -1.5819    2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941   -0.1155    2.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7058   -0.7322    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.2798    2.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    5.7793    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    7.2458    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    5.8658    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7272    3.7814    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.4413   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1502   -3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    0.2791   -2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -3.7211   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -3.0471   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -5.2852   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -5.3497   -3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -6.6429   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -4.8213    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -4.6774    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -4.4260   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -2.8331    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.7300    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -1.1112   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -2.2530   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.6704   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.1206   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    3.6496   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    3.9427    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3829    1.0437    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    2.2414    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    0.6252    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    0.9205    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    3.1816    4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    1.9551    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    3.7296    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614    4.7397    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881    4.1840    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    3.5246    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501    2.4326   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3976    0.7289    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.4851   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788    0.7061   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    4.4814   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.0800    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721   -0.4145    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -0.4430    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -1.8292    3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -0.2866    4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    7.6312    6.1327    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    5.6632    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    4.3093    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    3.4453    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    2.1049    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    1.6644    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    2.4895    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.0688   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.9636   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3887   -4.4368    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -4.5003    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8578   -1.4747    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6434   -0.2014   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117053D          

104110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001719

> <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@@]([H])(OC4=C([H])C(OC([H])([H])[H])=C3[H])C([H])([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/C43H44ClN3O13/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/h8-10,14-18,21,28,31-32,35-36,38,41,48,50-51H,19-20,45H2,1-6H3,(H,46,52)/b22-9+/t21-,28-,31-,32-,35+,36+,38-,41-,43-/m0/s1

> <INCHI_KEY>
DSJNFFDHWUEBQM-FVLWCSBJSA-N

> <FORMULA>
C43H44ClN3O13

> <MOLECULAR_WEIGHT>
846.28

> <EXACT_MASS>
845.2562662

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.81945164233049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S,12R,13E,20S)-7-amino-25-chloro-20-{[(2S,3R,4S,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 (2S)-7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.3641761447001954

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.807469188152501

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.247851846462693

> <JCHEM_PKA_STRONGEST_BASIC>
8.565352358293199

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999998

> <JCHEM_REFRACTIVITY>
218.97360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,12R,13E,20S)-7-amino-25-chloro-20-{[(2S,3R,4S,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 (2S)-7-methoxy-2-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    7.6312    6.1327    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    5.6632    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    4.3093    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    3.4453    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    2.1049    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    1.6644    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    2.4895    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.0688   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.9636   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.8421   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.4343   -1.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1355   -0.3038   -2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -1.5712   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -2.6554   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.1007   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -3.5553   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.8679   -1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5243   -5.7503   -2.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -4.6921   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -4.6792    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -4.4368    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -4.5003    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -4.2070   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.2346   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -4.1557   -3.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -4.4722   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.9332   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -2.6383   -0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800   -1.9885    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.4747    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7151    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.2014   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2159   -1.3872   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -2.0044   -3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -2.2084   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -1.7308   -1.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -0.6166   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1469    1.5377   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    2.1307    0.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8726    3.5886    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    1.4876    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    1.9220    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9593    2.8268    2.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    2.8965    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639    3.8642    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.6192    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8609    1.4196    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    0.3971   -0.6985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0444    0.2591   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    3.8158    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    0.3029    1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -0.5265    2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -1.5819    2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941   -0.1155    2.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7058   -0.7322    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.2798    2.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    5.7793    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    7.2458    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    5.8658    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7272    3.7814    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.4413   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1502   -3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    0.2791   -2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -3.7211   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -3.0471   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -5.2852   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -5.3497   -3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -6.6429   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -4.8213    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -4.6774    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -4.4260   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8078   -0.7300    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -1.1112   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -2.2530   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4619    3.7296    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8950    3.5246    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7816   -0.4430    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -1.8292    3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  3  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  3  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  7 54  1  0
  6 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 54  3  2  0
 60  5  1  0
 32 11  1  0
 39 35  1  0
 52 41  1  0
 26 19  1  0
 39 28  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
 11 65  1  6
 12 66  1  0
 12 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  1
 18 71  1  0
 18 72  1  0
 20 73  1  0
 22 74  1  0
 26 75  1  0
 28 76  1  1
 31 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 41 81  1  6
 44 82  1  0
 44 83  1  0
 44 84  1  0
 45 85  1  0
 45 86  1  0
 45 87  1  0
 46 88  1  1
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  0
 49 93  1  0
 49 94  1  0
 50 95  1  6
 51 96  1  0
 52 97  1  1
 53 98  1  0
 54 99  1  0
 55100  1  0
 58101  1  6
 59102  1  0
 59103  1  0
 59104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.631   6.133   1.425  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.478   5.663   0.768  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.115   4.309   0.934  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.840   3.445   1.706  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.462   2.105   1.859  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.333   1.664   1.208  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.559   2.490   0.412  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.395   2.069  -0.298  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.767   2.964  -0.991  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.846   0.842  -0.352  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.694   0.434  -1.059  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.135  -0.304  -2.347  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.481  -1.571  -2.038  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.111  -2.655  -2.499  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.242  -3.101  -3.696  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.805  -3.555  -1.535  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.079  -4.868  -1.315  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.524  -5.750  -2.338  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.573  -4.692  -1.114  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.016  -4.679   0.140  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.389  -4.437   0.310  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.697  -4.500   1.715  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.218  -4.207  -0.743  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.655  -4.235  -1.973  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -1.471  -4.156  -3.602  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       0.738  -4.472  -2.186  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.596  -3.933  -0.566  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.990  -2.638  -0.040  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.780  -1.988   0.464  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.858  -1.475   0.731  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.409  -0.715   0.888  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.643  -0.201  -0.355  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.567  -0.429  -1.173  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.475  -0.712  -1.613  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.676  -1.225  -2.042  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.216  -1.387  -3.214  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.517  -2.004  -3.073  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.769  -2.208  -1.792  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.672  -1.731  -1.013  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.171  -0.617  -0.285  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.797   0.346  -0.996  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.147   1.538  -0.795  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.255   2.131   0.440  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.873   3.589   0.312  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.208   1.488   1.328  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.589   1.922   1.107  0.00  0.00           C+0
HETATM   47  N   UNK     0      -5.959   2.827   2.107  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.187   2.897   3.292  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.864   3.864   1.854  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.672   1.619   0.092  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.861   1.420   0.790  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.279   0.397  -0.699  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.044   0.259  -1.847  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.000   3.816   0.310  0.00  0.00           C+0
HETATM   55  N   UNK     0       4.963   0.303   1.373  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.795  -0.527   2.211  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.367  -1.582   2.708  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.194  -0.116   2.489  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.706  -0.732   3.767  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.225   1.280   2.648  0.00  0.00           O+0
HETATM   61  H   UNK     0       7.665   5.779   2.468  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.539   7.246   1.446  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.558   5.866   0.850  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.727   3.781   2.220  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.356   1.441  -1.536  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.285  -0.150  -3.050  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.984   0.279  -2.801  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.860  -3.721  -1.821  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.828  -3.047  -0.554  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.604  -5.285  -0.400  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.344  -5.350  -3.249  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.960  -6.643  -2.263  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.463  -4.821   1.169  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.013  -4.677   2.356  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.936  -4.426  -3.294  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.640  -2.833   0.810  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.808  -0.730   1.819  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.784  -1.111  -4.193  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.173  -2.253  -3.925  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.681  -2.670  -1.440  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.761   0.121  -2.072  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.131   3.650  -0.545  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.273   3.943   1.177  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.698   4.247   0.046  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.383   1.044   0.732  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.857   2.241   2.050  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.695   0.625   1.831  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.476   0.921   1.644  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.855   3.182   4.147  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.681   1.955   3.569  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.462   3.730   3.214  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.661   4.740   2.540  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.988   4.184   0.806  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.895   3.525   2.174  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.850   2.433  -0.627  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.398   0.729   0.306  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.503  -0.485  -0.063  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.679   0.706  -2.629  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.410   4.481  -0.312  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.135  -0.080   0.917  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.872  -0.415   1.662  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.782  -0.443   3.858  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.623  -1.829   3.791  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.093  -0.287   4.596  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5   64                                                  
CONECT    5    4    6   60                                                  
CONECT    6    5    7   55                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   32   65                                             
CONECT   12   11   13   66   67                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   68   69                                             
CONECT   17   16   18   19   70                                             
CONECT   18   17   71   72                                                  
CONECT   19   17   20   26                                                  
CONECT   20   19   21   73                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   74                                                       
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   75                                                  
CONECT   27   23   28                                                       
CONECT   28   27   29   39   76                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   77                                                  
CONECT   32   31   33   11                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   78                                                  
CONECT   37   36   38   79                                                  
CONECT   38   37   39   80                                                  
CONECT   39   38   40   35   28                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   52   81                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43   82   83   84                                             
CONECT   45   43   85   86   87                                             
CONECT   46   43   47   50   88                                             
CONECT   47   46   48   49                                                  
CONECT   48   47   89   90   91                                             
CONECT   49   47   92   93   94                                             
CONECT   50   46   51   52   95                                             
CONECT   51   50   96                                                       
CONECT   52   50   53   41   97                                             
CONECT   53   52   98                                                       
CONECT   54    7    3   99                                                  
CONECT   55    6   56  100                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60  101                                             
CONECT   59   58  102  103  104                                             
CONECT   60   58    5                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    4                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   44                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   49                                                            
CONECT   94   49                                                            
CONECT   95   50                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   58                                                            
CONECT  102   59                                                            
CONECT  103   59                                                            
CONECT  104   59                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  220    0
END

RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    7.6312    6.1327    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    5.6632    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    4.3093    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    3.4453    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    2.1049    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    1.6644    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    2.4895    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.0688   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.9636   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.8421   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.4343   -1.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1355   -0.3038   -2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -1.5712   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -2.6554   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.1007   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -3.5553   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.8679   -1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5243   -5.7503   -2.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -4.6921   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -4.6792    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -4.4368    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -4.5003    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -4.2070   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.2346   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -4.1557   -3.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -4.4722   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.9332   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -2.6383   -0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800   -1.9885    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.4747    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7151    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.2014   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.4286   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.7117   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.2248   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.3872   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -2.0044   -3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -2.2084   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -1.7308   -1.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -0.6166   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    0.3464   -0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1469    1.5377   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    2.1307    0.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8726    3.5886    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    1.4876    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    1.9220    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9593    2.8268    2.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    2.8965    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639    3.8642    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.6192    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8609    1.4196    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    0.3971   -0.6985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0444    0.2591   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    3.8158    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    0.3029    1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -0.5265    2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -1.5819    2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941   -0.1155    2.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7058   -0.7322    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.2798    2.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    5.7793    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9838    0.2791   -2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -3.7211   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -3.0471   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9598   -6.6429   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -4.8213    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -4.6774    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -4.4260   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -2.8331    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.7300    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -1.1112   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -2.2530   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.6704   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.1206   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2731    3.9427    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    4.2474    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.0437    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    2.2414    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    0.6252    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    0.9205    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    3.1816    4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    1.9551    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    3.7296    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614    4.7397    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881    4.1840    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    3.5246    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501    2.4326   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3976    0.7289    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.4851   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788    0.7061   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    4.4814   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.0800    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721   -0.4145    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -0.4430    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -1.8292    3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -0.2866    4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(13E)-7-Amino-4-chloro-20-{[(2S,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-methyl-2H-1,4-benzoxazine-5-carboxylic acid	Generator

Chemical Formula

C₄₃H₄₄ClN₃O₁₃

Average Mass

846.2800 Da

Monoisotopic Mass

845.25627 Da

IUPAC Name

(1S,7S,12R,13E,20S)-7-amino-25-chloro-20-{[(2S,3R,4S,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 (2S)-7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C(=O)OC2COC(=O)CC(N)C3=CC(O)=C(OC4C#CC=C2C#CC2=CC=CC42O[C@@H]2OC(C)(C)[C@H](C(O)C2O)N(C)C)C(Cl)=C3)=C2NC(=O)C(C)OC2=C1

InChI Identifier

InChI=1S/C43H44ClN3O13/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/h8-10,14-18,21,28,31-32,35-36,38,41,48,50-51H,19-20,45H2,1-6H3,(H,46,52)/b22-9+/t21?,28?,31?,32?,35?,36?,38-,41-,43?/m0/s1

InChI Key

DSJNFFDHWUEBQM-FVLWCSBJSA-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 C-1027	NPAtlas	10395278

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Hexose monosaccharide
Benzoxazinone
M-methoxybenzoic acid or derivatives
Benzomorpholine
Benzoxazine
Anisole
Alkyl aryl ether
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Oxazinane
Vinylogous amide
1,2-diol
Tertiary aliphatic amine
1,2-aminoalcohol
Carboxamide group
Carboxylic acid ester
Lactam
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Azacycle
Carboxylic acid derivative
Acetal
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxide
Primary amine
Primary aliphatic amine
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.83	ALOGPS
logP	3.36	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	8.57	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	218.97 m³·mol⁻¹	ChemAxon
Polarizability	84.82 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

NPA003212

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for C-1027 chromophore II (NP0001719)

MOL for NP0001719 (C-1027 chromophore II)

3D MOL for NP0001719 (C-1027 chromophore II)

3D SDF for NP0001719 (C-1027 chromophore II)

3D-SDF for NP0001719 (C-1027 chromophore II)

PDB for NP0001719 (C-1027 chromophore II)

3D PDB for NP0001719 (C-1027 chromophore II)

SMILES for NP0001719 (C-1027 chromophore II)

INCHI for NP0001719 (C-1027 chromophore II)

Structure for NP0001719 (C-1027 chromophore II)

3D Structure for NP0001719 (C-1027 chromophore II)