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Showing NP-Card for 12′-sulfoxythiocoraline (NP0010168)

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Record Information
Version2.0
Created at2021-01-05 19:46:59 UTC
Updated at2021-07-15 17:05:20 UTC
NP-MRD IDNP0010168
Secondary Accession NumbersNone
Natural Product Identification
Common Name12′-sulfoxythiocoraline
Provided ByNPAtlasNPAtlas Logo
DescriptionN-[(1R,7S,11S,14R,20S,24S)-6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-24-(methanesulfinylmethyl)-2,12,15,25-tetramethyl-11-[(methylsulfanyl)methyl]-3,10,13,16,23,26-hexaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]Triaconta-5,18-dien-7-yl]-3-hydroxyquinoline-2-carboxamide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 12′-sulfoxythiocoraline is found in Verrucosispora sp. Based on a literature review very few articles have been published on N-[(1R,7S,11S,14R,20S,24S)-6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-24-(methanesulfinylmethyl)-2,12,15,25-tetramethyl-11-[(methylsulfanyl)methyl]-3,10,13,16,23,26-hexaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]Triaconta-5,18-dien-7-yl]-3-hydroxyquinoline-2-carboxamide.
Structure
Data?1621576260
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010168 (12′-sulfoxythiocoraline)


  Mrv1652307012121313D          

133138  0  0  0  0            999 V2000
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 65123  1  0  0  0  0
 65124  1  0  0  0  0
 69125  1  1  0  0  0
 70126  1  0  0  0  0
 70127  1  0  0  0  0
 72128  1  0  0  0  0
 72129  1  0  0  0  0
 72130  1  0  0  0  0
 75131  1  0  0  0  0
 75132  1  0  0  0  0
 75133  1  0  0  0  0
M  END
Download

3D MOL for NP0010168 (12′-sulfoxythiocoraline)

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
   -4.4422    7.4622   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    6.5507   -2.1585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    5.8819   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    4.8249   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1707    3.7244   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    3.0485   -1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    3.2737   -0.7569 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.7123    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    1.1776    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3457    0.5019    0.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422   -0.3325    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -0.4316    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285   -1.0190    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   -0.9132   -0.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5196   -1.5323   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884   -1.3987   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7015   -2.0499   -3.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073   -2.8744   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4464   -3.0117   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4093   -2.3424   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2461   -2.4830    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1998   -1.8184    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1493   -2.0438    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.8749    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.4943    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.0343   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -1.3839   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -2.0470   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.7764   -2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.8698   -1.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -4.1469   -1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -2.6816   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1946   -0.2748    1.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.8381   -0.6469 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.0092   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    3.4298   -0.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3406    3.5944    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.7548    1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    4.4994    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    5.2588    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    4.3834   -0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    5.5809   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    4.2320    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    5.2456    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    3.1142    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.6737    1.6516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    1.4054    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    1.3050    3.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.1284    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6903    0.2288    1.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4171    0.3338   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6220    0.3898   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    1.0547   -1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    1.0888   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543    0.4706   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7015   -0.2149   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139   -0.8796    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0549   -1.5708    2.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -0.6358    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -2.1068    0.2021 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -3.2878   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -3.4445   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -4.0102    0.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0916   -4.9323    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -6.1066    0.4260 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.9738   -7.1813    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -5.6667   -0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -4.6394    0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -6.0774    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
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 75131  1  0
 75132  1  0
 75133  1  0
M  END
Download

3D SDF for NP0010168 (12′-sulfoxythiocoraline)


  Mrv1652307012121313D          

133138  0  0  0  0            999 V2000
   -4.4422    7.4622   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    6.5507   -2.1585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    5.8819   -1.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4991    4.8249   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1707    3.7244   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    3.0485   -1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    3.2737   -0.7569 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.7123    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2644    1.1776    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3457    0.5019    0.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422   -0.3325    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -0.4316    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285   -1.0190    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   -0.9132   -0.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5196   -1.5323   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884   -1.3987   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7015   -2.0499   -3.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073   -2.8744   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4464   -3.0117   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4093   -2.3424   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010168

> <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])([H])C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC([H])([H])[C@@]([H])(N([H])C(=O)C3=NC4=C([H])C([H])=C([H])C([H])=C4C([H])=C3O[H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC1([H])[H])C([H])([H])SC([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[S@@](=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+,77+/m1/s1

> <INCHI_KEY>
XRYLVSUVRUMAJZ-YQSGVVGDSA-N

> <FORMULA>
C48H56N10O13S6

> <MOLECULAR_WEIGHT>
1173.39

> <EXACT_MASS>
1172.235258947

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
118.6838415184861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-(3-hydroxyquinoline-2-amido)-24-{[(S)-methanesulfinyl]methyl}-2,12,15,25-tetramethyl-11-[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.8323386323333329

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.328541046556394

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.727523158930254

> <JCHEM_PKA_STRONGEST_BASIC>
1.1089129443808756

> <JCHEM_POLAR_SURFACE_AREA>
315.09000000000003

> <JCHEM_REFRACTIVITY>
296.1127

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-(3-hydroxyquinoline-2-amido)-24-[(S)-methanesulfinylmethyl]-2,12,15,25-tetramethyl-11-[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010168 (12′-sulfoxythiocoraline)

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
   -4.4422    7.4622   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    6.5507   -2.1585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    5.8819   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    4.8249   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1707    3.7244   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    3.0485   -1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    3.2737   -0.7569 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.7123    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    1.1776    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3457    0.5019    0.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422   -0.3325    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -0.4316    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285   -1.0190    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   -0.9132   -0.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5196   -1.5323   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884   -1.3987   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7015   -2.0499   -3.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073   -2.8744   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4464   -3.0117   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4093   -2.3424   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2461   -2.4830    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1998   -1.8184    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1493   -2.0438    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9838    1.4943    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.0343   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -1.3839   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -2.0470   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.7764   -2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.8698   -1.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -4.1469   -1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -2.6816   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1946   -0.2748    1.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.8381   -0.6469 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.0092   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3464    5.2588    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    4.3834   -0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    5.5809   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    4.2320    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    5.2456    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9860    2.6737    1.6516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    1.4054    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    1.3050    3.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.1284    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6903    0.2288    1.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4171    0.3338   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6220    0.3898   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    1.0547   -1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    1.0888   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543    0.4706   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732   -0.1868   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -0.2149   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0549   -1.5708    2.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -0.6358    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -2.1068    0.2021 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -3.2878   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7897   -6.1066    0.4260 S   0  0  0  0  0  4  0  0  0  0  0  0
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M  END
Download

PDB for NP0010168 (12′-sulfoxythiocoraline)

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      -4.442   7.462  -0.965  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.419   6.551  -2.159  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.998   5.882  -1.245  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.499   4.825  -0.237  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.171   3.724  -0.926  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.502   3.049  -1.691  0.00  0.00           O+0
HETATM    7  S   UNK     0      -4.880   3.274  -0.757  0.00  0.00           S+0
HETATM    8  C   UNK     0      -5.376   2.712   0.856  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.264   1.178   0.925  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.346   0.502   0.297  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.242  -0.333   1.073  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.029  -0.432   2.308  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.329  -1.019   0.442  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.538  -0.913  -0.907  0.00  0.00           N+0
HETATM   15  C   UNK     0      -9.520  -1.532  -1.558  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.688  -1.399  -2.935  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.701  -2.050  -3.590  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.607  -2.874  -2.910  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.446  -3.012  -1.542  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.409  -2.342  -0.888  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.246  -2.483   0.463  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.200  -1.818   1.136  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.149  -2.044   2.475  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.923   0.875   0.386  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.984   1.494   1.005  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.577   0.034  -0.671  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.845  -1.384  -0.824  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.738  -2.047  -1.573  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.787  -1.776  -2.841  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.712  -2.870  -1.137  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.567  -4.147  -1.883  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.742  -2.682  -0.081  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.147  -1.818   1.056  0.00  0.00           C+0
HETATM   34  S   UNK     0      -0.195  -0.275   1.131  0.00  0.00           S+0
HETATM   35  S   UNK     0      -0.217   0.838  -0.647  0.00  0.00           S+0
HETATM   36  C   UNK     0       1.157   2.009  -0.669  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.608   3.430  -0.706  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.341   3.594   0.411  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.177   2.755   1.383  0.00  0.00           O+0
HETATM   40  N   UNK     0      -1.382   4.499   0.596  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.346   5.259   1.885  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.732   4.383  -0.630  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.526   5.581  -1.469  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.885   4.232   0.147  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.186   5.246   0.891  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.837   3.114   0.277  0.00  0.00           C+0
HETATM   47  N   UNK     0       3.986   2.674   1.652  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.806   1.405   2.181  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.964   1.305   3.152  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.440   0.128   1.798  0.00  0.00           C+0
HETATM   51  N   UNK     0       5.690   0.229   1.128  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.879  -0.355   1.640  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.767  -0.969   2.734  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.173  -0.292   1.007  0.00  0.00           C+0
HETATM   55  N   UNK     0       8.417   0.334  -0.149  0.00  0.00           N+0
HETATM   56  C   UNK     0       9.622   0.390  -0.728  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.839   1.055  -1.942  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.094   1.089  -2.505  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.154   0.471  -1.885  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.973  -0.187  -0.698  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.701  -0.215  -0.139  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.514  -0.880   1.059  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.259  -0.909   1.612  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.055  -1.571   2.809  0.00  0.00           O+0
HETATM   65  C   UNK     0       3.412  -0.636   0.993  0.00  0.00           C+0
HETATM   66  S   UNK     0       4.096  -2.107   0.202  0.00  0.00           S+0
HETATM   67  C   UNK     0       2.790  -3.288  -0.186  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.542  -3.445  -1.363  0.00  0.00           O+0
HETATM   69  C   UNK     0       2.078  -4.010   0.887  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.092  -4.932   1.539  0.00  0.00           C+0
HETATM   71  S   UNK     0       3.790  -6.107   0.426  0.00  0.00           S+0
HETATM   72  C   UNK     0       4.974  -7.181   1.173  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.051  -5.667  -0.963  0.00  0.00           O+0
HETATM   74  N   UNK     0       0.857  -4.639   0.531  0.00  0.00           N+0
HETATM   75  C   UNK     0       0.871  -6.077   0.183  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.416  -4.027   0.484  0.00  0.00           C+0
HETATM   77  O   UNK     0      -1.458  -4.621   0.952  0.00  0.00           O+0
HETATM   78  H   UNK     0      -5.116   8.109  -1.563  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.740   8.077  -0.343  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.000   6.732  -0.349  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.336   5.367  -1.968  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.394   6.659  -0.744  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.236   5.406   0.380  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.754   3.119   1.686  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.442   2.971   1.055  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.264   0.887   2.019  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.529   0.580  -0.707  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.991  -0.764  -3.468  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.837  -1.953  -4.665  0.00  0.00           H+0
HETATM   90  H   UNK     0     -12.397  -3.380  -3.442  0.00  0.00           H+0
HETATM   91  H   UNK     0     -12.140  -3.643  -1.018  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.948  -3.119   1.001  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.554  -1.728   3.181  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.036   0.434  -1.511  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.187  -1.901   0.066  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.792  -1.381  -1.473  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.529  -4.523  -1.833  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.217  -4.921  -1.435  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.785  -3.995  -2.951  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.218  -2.267  -0.468  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.917  -2.311   2.060  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.188  -1.544   1.145  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.639   1.934   0.330  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.778   1.760  -1.523  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.147   3.523  -1.710  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.957   4.614   2.697  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.663   6.119   1.783  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.357   5.562   2.191  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.985   6.359  -0.916  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.998   5.249  -2.384  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.460   6.052  -1.800  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.791   2.334  -0.468  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.857   3.611   0.067  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.267   3.463   2.318  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.657  -0.455   2.759  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.751   0.749   0.223  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.013   1.530  -2.415  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.278   1.603  -3.453  0.00  0.00           H+0
HETATM  119  H   UNK     0      13.160   0.486  -2.313  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.786  -0.690  -0.170  0.00  0.00           H+0
HETATM  121  H   UNK     0      11.372  -1.363   1.530  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.819  -2.025   3.269  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.607  -0.887   1.718  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.965   0.005   0.216  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.859  -3.243   1.683  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.650  -5.408   2.460  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.903  -4.282   1.921  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.258  -6.786   2.190  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.451  -8.156   1.409  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.875  -7.396   0.565  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.251  -6.207  -0.853  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.412  -6.676   0.943  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.159  -6.509   0.183  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   81   82                                             
CONECT    4    3    5   40   83                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   84   85                                             
CONECT    9    8   10   24   86                                             
CONECT   10    9   11   87                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   88                                                  
CONECT   17   16   18   89                                                  
CONECT   18   17   19   90                                                  
CONECT   19   18   20   91                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   92                                                  
CONECT   22   21   23   13                                                  
CONECT   23   22   93                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   94                                                  
CONECT   27   26   28   95   96                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   97   98   99                                             
CONECT   32   30   33   76  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37  103  104                                             
CONECT   37   36   38   42  105                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41    4                                                  
CONECT   41   40  106  107  108                                             
CONECT   42   37   43   44                                                  
CONECT   43   42  109  110  111                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  112  113                                             
CONECT   47   46   48  114                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   65  115                                             
CONECT   51   50   52  116                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58  117                                                  
CONECT   58   57   59  118                                                  
CONECT   59   58   60  119                                                  
CONECT   60   59   61  120                                                  
CONECT   61   60   62   56                                                  
CONECT   62   61   63  121                                                  
CONECT   63   62   64   54                                                  
CONECT   64   63  122                                                       
CONECT   65   50   66  123  124                                             
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   74  125                                             
CONECT   70   69   71  126  127                                             
CONECT   71   70   72   73                                                  
CONECT   72   71  128  129  130                                             
CONECT   73   71                                                            
CONECT   74   69   75   76                                                  
CONECT   75   74  131  132  133                                             
CONECT   76   74   77   32                                                  
CONECT   77   76                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    3                                                            
CONECT   82    3                                                            
CONECT   83    4                                                            
CONECT   84    8                                                            
CONECT   85    8                                                            
CONECT   86    9                                                            
CONECT   87   10                                                            
CONECT   88   16                                                            
CONECT   89   17                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   21                                                            
CONECT   93   23                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
CONECT  120   60                                                            
CONECT  121   62                                                            
CONECT  122   64                                                            
CONECT  123   65                                                            
CONECT  124   65                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   70                                                            
CONECT  128   72                                                            
CONECT  129   72                                                            
CONECT  130   72                                                            
CONECT  131   75                                                            
CONECT  132   75                                                            
CONECT  133   75                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  276    0
END
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3D PDB for NP0010168 (12′-sulfoxythiocoraline)

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SMILES for NP0010168 (12′-sulfoxythiocoraline)
[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])([H])C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC([H])([H])[C@@]([H])(N([H])C(=O)C3=NC4=C([H])C([H])=C([H])C([H])=C4C([H])=C3O[H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC1([H])[H])C([H])([H])SC([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[S@@](=O)C([H])([H])[H]
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INCHI for NP0010168 (12′-sulfoxythiocoraline)
InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+,77+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(1R,7S,11S,14R,20S,24S)-6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-24-(methanesulphinylmethyl)-2,12,15,25-tetramethyl-11-[(methylsulphanyl)methyl]-3,10,13,16,23,26-hexaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triaconta-5,18-dien-7-yl]-3-hydroxyquinoline-2-carboxamideGenerator
12'-SulphoxythiocoralineGenerator
Chemical FormulaC48H56N10O13S6
Average Mass1173.3900 Da
Monoisotopic Mass1172.23526 Da
IUPAC Name3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-(3-hydroxyquinoline-2-amido)-24-{[(S)-methanesulfinyl]methyl}-2,12,15,25-tetramethyl-11-[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Traditional Name3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-(3-hydroxyquinoline-2-amido)-24-[(S)-methanesulfinylmethyl]-2,12,15,25-tetramethyl-11-[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CAS Registry NumberNot Available
SMILES
CSC[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](CSC1=O)NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)N(C)[C@@H](CS(C)=O)C(=O)SC[C@@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)NCC(=O)N2C
InChI Identifier
InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+,77?/m1/s1
InChI KeyXRYLVSUVRUMAJZ-YQSGVVGDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Verrucosispora sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Quinoline-2-carboxamide
    • 

  • Hydroxyquinoline
    • 

  • Alpha-amino acid or derivatives
    • 

  • Quinoline
    • 

  • Pyridine carboxylic acid or derivatives
    • 

  • 2-heteroaryl carboxamide
    • 

  • Hydroxypyridine
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Carbothioic s-lactone
    • 

  • Organic disulfide
    • 

  • Lactam
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Sulfoxide
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Thioether
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.68ALOGPS
logP-0.83ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.73ChemAxon
pKa (Strongest Basic)1.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area315.09 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity296.11 m³·mol⁻¹ChemAxon
Polarizability118.68 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015917  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29214353  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53474960  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References