NP-MRD: Showing NP-Card for Quinomycin H1 (NP0018454)

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Record Information

Version

2.0

Created at

2021-01-06 03:04:46 UTC

Updated at

2021-07-15 17:28:15 UTC

NP-MRD ID

NP0018454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinomycin H1

Provided By

NPAtlas

Description

Quinomycin H1 is found in Streptomyces. Based on a literature review very few articles have been published on N-[(1R,4S,7R,11S,14R,17S,20R,24S)-6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107403D          

143148  0  0  0  0            999 V2000
    0.1008   -0.1935    2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.6734    1.5372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.2175   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2278   -0.0041   -1.2089 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.5277   -0.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4286    2.4282    0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4141    3.1460    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    3.7010    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    3.2731    1.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    3.0384    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    3.6102    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2423    5.0128    0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844    5.4403   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    6.0391    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.7446   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    2.9770   -1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    1.8052    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    0.5001    1.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8335   -0.5358    0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2175   -0.4406    0.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   -0.2213   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236   -0.1211   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790   -0.0883    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392    0.1298   -0.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    0.2664   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6843    0.4831   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412    0.6228   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6083    0.5530   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8202    0.3404    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480    0.2010    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061   -0.0170    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401   -0.1601    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382   -0.3834    2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -1.8835    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.5575    1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -2.4548   -0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.7402   -1.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8913   -1.8394   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -2.2070   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.1173   -3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -2.7523   -1.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -3.7381   -2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -2.4149   -0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4076   -3.6013    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -4.5188    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -3.9813    1.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -4.3886    2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -4.0435    0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3980   -5.4069    0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5833   -6.0033   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -6.4362    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -3.3502    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -3.7417    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -2.2006    1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -1.9986    0.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3924   -0.5297    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8023   -0.1785   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4982    0.1045   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726    0.0480   -2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9110    0.4604   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5484    0.7368   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8407    1.0661   -2.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5732    1.1418   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9206    1.4857   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6273    1.5504   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9996    1.2738    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6651    0.9335    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9415    0.8646   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6391    0.5352   -0.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841    0.3490    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.0482    2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    1.6042    0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.9862   -0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6529    2.2912   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    3.2218   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    4.3092   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    3.3146   -0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    4.4071   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.0718    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.3512    3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    0.4140    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.5535   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.3817   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    2.1259   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    1.7379    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    3.2564    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    3.7233    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    2.0229    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.7310   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    4.9716    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    6.5548   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    5.1403   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    5.0955   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    6.2962   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    6.9882    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    5.7332    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.1987    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.3376    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.3227   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -0.5408    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    0.5337   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6699    0.7926   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6842    0.6638   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224    0.2768    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -0.0809    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8559   -0.3956    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -3.3928   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -0.6466   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -2.2893   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -0.8634   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -2.5560   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -3.7314   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4696   -3.5292   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.0394    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107403D          

143148  0  0  0  0            999 V2000
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 74138  1  0  0  0  0
 74139  1  0  0  0  0
 74140  1  0  0  0  0
 78141  1  0  0  0  0
 78142  1  0  0  0  0
 78143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@]2([H])SC([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52-/m0/s1

> <INCHI_KEY>
HMUHNHNUVFKYAB-IGYHIOTESA-N

> <FORMULA>
C52H65N11O13S2

> <MOLECULAR_WEIGHT>
1116.28

> <EXACT_MASS>
1115.420473545

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
115.95721055849607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.0875574249999986

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.703823523594608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.027033949629002

> <JCHEM_PKA_STRONGEST_BASIC>
0.27579885896152134

> <JCHEM_POLAR_SURFACE_AREA>
309.13999999999993

> <JCHEM_REFRACTIVITY>
282.97560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

143148  0  0  0  0  0  0  0  0999 V2000
    0.1008   -0.1935    2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4286    2.4282    0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
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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       0.101  -0.194   2.535  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.327  -0.673   1.537  0.00  0.00           S+0
HETATM    3  C   UNK     0      -0.863  -1.218  -0.099  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.228  -0.004  -1.209  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.381   1.528  -0.682  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.429   2.428   0.173  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.414   3.146   1.194  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.189   3.701   2.175  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.818   3.273   1.183  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.482   3.038   2.474  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.680   3.610   0.105  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.242   5.013   0.418  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.184   5.440  -0.715  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.141   6.039   0.468  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.876   2.745  -0.074  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.489   2.977  -1.190  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.365   1.805   0.745  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.061   0.500   1.057  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.833  -0.536   0.259  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.218  -0.441   0.758  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.255  -0.221  -0.147  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.924  -0.121  -1.382  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.679  -0.088   0.120  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.539   0.130  -0.926  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.849   0.266  -0.748  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.684   0.483  -1.848  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.041   0.623  -1.680  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.608   0.553  -0.430  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.820   0.340   0.681  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.448   0.201   0.492  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.606  -0.017   1.557  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.240  -0.160   1.374  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.438  -0.383   2.499  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.271  -1.884   0.438  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.740  -2.558   1.416  0.00  0.00           O+0
HETATM   36  N   UNK     0       3.272  -2.455  -0.387  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.795  -1.740  -1.523  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.891  -1.839  -2.597  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.532  -2.207  -2.096  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.395  -2.117  -3.368  0.00  0.00           O+0
HETATM   41  N   UNK     0       0.426  -2.752  -1.416  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.403  -3.738  -2.116  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.030  -2.415  -0.067  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.408  -3.601   0.636  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.514  -4.519   0.593  0.00  0.00           O+0
HETATM   46  N   UNK     0      -1.551  -3.981   1.328  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.363  -4.389   2.739  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.926  -4.043   0.869  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.398  -5.407   0.471  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.583  -6.003  -0.658  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.508  -6.436   1.535  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.825  -3.350   1.825  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001  -3.742   3.013  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.557  -2.201   1.501  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.294  -1.999   0.342  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.392  -0.530   0.031  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.802  -0.179  -0.012  0.00  0.00           N+0
HETATM   58  C   UNK     0      -7.498   0.105  -1.202  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.873   0.048  -2.291  0.00  0.00           O+0
HETATM   60  C   UNK     0      -8.911   0.460  -1.228  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.548   0.737  -2.418  0.00  0.00           C+0
HETATM   62  N   UNK     0     -10.841   1.066  -2.448  0.00  0.00           N+0
HETATM   63  C   UNK     0     -11.573   1.142  -1.321  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.921   1.486  -1.360  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.627   1.550  -0.190  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.000   1.274   1.026  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.665   0.934   1.062  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.941   0.865  -0.110  0.00  0.00           C+0
HETATM   69  N   UNK     0      -9.639   0.535  -0.105  0.00  0.00           N+0
HETATM   70  C   UNK     0      -4.684   0.349   0.971  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.556  -0.048   2.183  0.00  0.00           O+0
HETATM   72  N   UNK     0      -4.119   1.604   0.686  0.00  0.00           N+0
HETATM   73  C   UNK     0      -3.557   1.986  -0.587  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.653   2.291  -1.604  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.749   3.222  -0.496  0.00  0.00           C+0
HETATM   76  O   UNK     0      -3.423   4.309  -0.388  0.00  0.00           O+0
HETATM   77  N   UNK     0      -1.335   3.315  -0.517  0.00  0.00           N+0
HETATM   78  C   UNK     0      -0.726   4.407  -1.292  0.00  0.00           C+0
HETATM   79  H   UNK     0       0.657  -1.072   2.924  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.253   0.351   3.453  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.838   0.414   1.981  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.823  -1.554  -0.600  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.364   1.382  -0.141  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.615   2.126  -1.620  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.089   1.738   0.782  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.564   3.256   2.406  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.082   3.723   3.249  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.386   2.023   2.845  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.193   3.731  -0.868  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.825   4.972   1.343  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.248   6.555  -0.755  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.784   5.140  -1.705  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.223   5.096  -0.530  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.769   6.296  -0.560  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.598   6.988   0.838  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.266   5.733   1.045  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.018   0.199   1.075  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.420   0.338   2.123  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.875  -0.323  -0.822  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.395  -0.541   1.782  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.210   0.534  -2.819  0.00  0.00           H+0
HETATM  102  H   UNK     0      13.670   0.793  -2.564  0.00  0.00           H+0
HETATM  103  H   UNK     0      14.684   0.664  -0.296  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.222   0.277   1.689  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.014  -0.081   2.573  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.856  -0.396   3.407  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.899  -3.393  -0.155  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.667  -0.647  -1.270  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.821  -2.289  -2.194  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.103  -0.863  -3.052  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.534  -2.556  -3.393  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.180  -3.731  -3.203  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.135  -4.732  -1.725  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.470  -3.529  -1.992  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.994  -2.039   0.414  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.120  -5.068   3.107  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.396  -3.493   3.409  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.391  -4.950   2.864  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.038  -3.436  -0.085  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.438  -5.318   0.018  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.975  -7.056  -0.784  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.754  -5.514  -1.619  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.525  -6.132  -0.367  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.137  -7.269   1.073  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.116  -6.153   2.418  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.566  -6.970   1.779  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.325  -2.421   0.522  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.836  -2.592  -0.473  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.032  -0.421  -1.034  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.315  -0.137   0.901  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.953   0.676  -3.334  0.00  0.00           H+0
HETATM  132  H   UNK     0     -13.402   1.699  -2.309  0.00  0.00           H+0
HETATM  133  H   UNK     0     -14.680   1.817  -0.206  0.00  0.00           H+0
HETATM  134  H   UNK     0     -13.572   1.330   1.934  0.00  0.00           H+0
HETATM  135  H   UNK     0     -11.206   0.725   2.009  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.102   2.316   1.448  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.914   1.177  -0.912  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.635   2.313  -1.135  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.505   3.267  -2.112  0.00  0.00           H+0
HETATM  140  H   UNK     0      -4.561   1.523  -2.411  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.084   4.042  -1.955  0.00  0.00           H+0
HETATM  142  H   UNK     0      -1.442   4.907  -1.972  0.00  0.00           H+0
HETATM  143  H   UNK     0      -0.392   5.221  -0.605  0.00  0.00           H+0
CONECT    1    2   79   80   81                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43   82                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   83   84                                             
CONECT    6    5    7   77   85                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   86   87   88                                             
CONECT   11    9   12   15   89                                             
CONECT   12   11   13   14   90                                             
CONECT   13   12   91   92   93                                             
CONECT   14   12   94   95   96                                             
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   97   98                                             
CONECT   19   18   20   34   99                                             
CONECT   20   19   21  100                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27  101                                                  
CONECT   27   26   28  102                                                  
CONECT   28   27   29  103                                                  
CONECT   29   28   30  104                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32  105                                                  
CONECT   32   31   33   23                                                  
CONECT   33   32  106                                                       
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37  107                                                  
CONECT   37   36   38   39  108                                             
CONECT   38   37  109  110  111                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41  112  113  114                                             
CONECT   43   41   44    3  115                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46  116  117  118                                             
CONECT   48   46   49   52  119                                             
CONECT   49   48   50   51  120                                             
CONECT   50   49  121  122  123                                             
CONECT   51   49  124  125  126                                             
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56  127  128                                             
CONECT   56   55   57   70  129                                             
CONECT   57   56   58  130                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   69                                                  
CONECT   61   60   62  131                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65  132                                                  
CONECT   65   64   66  133                                                  
CONECT   66   65   67  134                                                  
CONECT   67   66   68  135                                                  
CONECT   68   67   69   63                                                  
CONECT   69   68   60                                                       
CONECT   70   56   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73  136                                                  
CONECT   73   72   74   75  137                                             
CONECT   74   73  138  139  140                                             
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78    6                                                  
CONECT   78   77  141  142  143                                             
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    3                                                            
CONECT   83    5                                                            
CONECT   84    5                                                            
CONECT   85    6                                                            
CONECT   86   10                                                            
CONECT   87   10                                                            
CONECT   88   10                                                            
CONECT   89   11                                                            
CONECT   90   12                                                            
CONECT   91   13                                                            
CONECT   92   13                                                            
CONECT   93   13                                                            
CONECT   94   14                                                            
CONECT   95   14                                                            
CONECT   96   14                                                            
CONECT   97   18                                                            
CONECT   98   18                                                            
CONECT   99   19                                                            
CONECT  100   20                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   28                                                            
CONECT  104   29                                                            
CONECT  105   31                                                            
CONECT  106   33                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   61                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   67                                                            
CONECT  136   72                                                            
CONECT  137   73                                                            
CONECT  138   74                                                            
CONECT  139   74                                                            
CONECT  140   74                                                            
CONECT  141   78                                                            
CONECT  142   78                                                            
CONECT  143   78                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  296    0
END

RDKit          3D

143148  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid	Generator

Chemical Formula

C₅₂H₆₅N₁₁O₁₃S₂

Average Mass

1116.2800 Da

Monoisotopic Mass

1115.42047 Da

IUPAC Name

N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

Traditional Name

N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

CAS Registry Number

Not Available

SMILES

CSC1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2C=C1O)NC(=O)C1=NC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52?/m0/s1

InChI Key

HMUHNHNUVFKYAB-IGYHIOTESA-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	NPAtlas	30018424

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	2.89	ALOGPS
logP	2.09	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	309.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	282.98 m³·mol⁻¹	ChemAxon
Polarizability	115.96 Å³	ChemAxon
Number of Rings	6	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

NPA021806

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Quinomycin H1 (NP0018454)

MOL for NP0018454 (Quinomycin H1)

3D MOL for NP0018454 (Quinomycin H1)

3D SDF for NP0018454 (Quinomycin H1)

3D-SDF for NP0018454 (Quinomycin H1)

PDB for NP0018454 (Quinomycin H1)

3D PDB for NP0018454 (Quinomycin H1)

SMILES for NP0018454 (Quinomycin H1)

INCHI for NP0018454 (Quinomycin H1)

Structure for NP0018454 (Quinomycin H1)

3D Structure for NP0018454 (Quinomycin H1)