NP-MRD: Showing NP-Card for transvalencin A (NP0027299)

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Record Information

Version

2.0

Created at

2021-06-19 18:57:49 UTC

Updated at

2021-06-29 23:53:20 UTC

NP-MRD ID

NP0027299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

transvalencin A

Provided By

JEOL Database JEOL Logo

Description

transvalencin A is found in Nocardia transvalensis. transvalencin A was first documented in 2004 (Hoshino, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120573D          

 65 68  0  0  0  0            999 V2000
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   -0.4254    1.5821    3.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9218   -5.2661    2.2039 Zn  0  2  0  0  0 15  0  0  0  0  0  0
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   -2.0146    1.0021    5.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8697   -1.2635    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  5  1  0  0  0  0
 13 29  1  0  0  0  0
 34 35  1  0  0  0  0
 19 20  1  0  0  0  0
 35 37  1  0  0  0  0
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 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 10  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  9 31  2  0  0  0  0
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 23 24  2  0  0  0  0
 13 50  1  6  0  0  0
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 16 14  1  0  0  0  0
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 31  6  1  0  0  0  0
  2  1  1  0  0  0  0
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 14 15  1  1  0  0  0
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  3 42  1  1  0  0  0
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 27 55  1  1  0  0  0
 11 48  1  0  0  0  0
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  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 15 51  1  0  0  0  0
M  CHG  3  25  -1  37  -1  38   2
M  END

     RDKit          3D

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   -1.4347    0.9345   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.2722   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.2952   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.2568    5.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.6057    6.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.1742    4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    0.3564    7.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 10  9  1  0
  5 32  1  0
 14 27  1  0
 27 26  1  0
 26 17  1  0
 18 19  2  0
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 32 34  1  0
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  3  4  1  0
  4  5  1  0
  6  5  1  0
 13 29  1  0
 34 35  1  0
 19 20  1  0
 35 37  1  0
 20 22  2  0
 18 17  1  0
 24 25  1  0
 17 16  2  0
 29 30  1  0
 29 10  1  0
 32 33  1  0
 10 11  1  0
 35 36  2  0
 11 12  1  0
 20 21  1  0
 12 13  1  0
 27 28  1  0
  9 31  2  0
 10 47  1  1
 23 24  2  0
 13 50  1  6
  6 44  1  6
 24 18  1  0
  5 43  1  6
 22 23  1  0
 34 65  1  6
 16 14  1  0
  3  2  1  0
 31  6  1  0
  2  1  1  0
  6  7  1  0
 14 15  1  1
  7  8  1  0
  3 42  1  1
 22 53  1  0
 23 54  1  0
 19 52  1  0
 27 55  1  1
 11 48  1  0
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  7 45  1  0
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 30 59  1  0
 30 60  1  0
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 33 62  1  0
 33 63  1  0
 33 64  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 15 51  1  0
M  CHG  3  25  -1  37  -1  38   2
M  END


  Mrv1652306192120573D          

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    2.7206   -0.3346   -2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -1.5486   -3.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -1.0269   -4.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3196   -3.8287   -6.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3853   -3.2495   -8.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -1.9036   -8.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.0735   -7.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.1352   -7.4590 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.2483    0.1910   -4.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    0.7286   -3.4360 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    1.5511   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.0461   -0.5976 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3538    0.4825   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.4246    2.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    0.4532    5.9865 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3983   -0.9557    5.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.7328    7.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2986    0.0504    8.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.0666    8.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.6759    8.7617 O   0  5  0  0  0  1  0  0  0  0  0  0
    7.9218   -5.2661    2.2039 Zn  0  2  0  0  0 15  0  0  0  0  0  0
   -1.8853    2.9794   10.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.3834   10.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    2.8203   10.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.6571    7.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    1.0021    5.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.4412    3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.1714    4.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.8850    3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.2635    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -2.3228    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.1512    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.3935   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.2369   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -3.5259   -4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -3.8214   -9.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -1.4693   -9.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    1.3988   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.9408   -4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.0150   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.3434   -4.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.9345   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.2722   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.2952   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.2568    5.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.6057    6.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.1742    4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    0.3564    7.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  5 32  1  0  0  0  0
 14 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 17  1  0  0  0  0
 18 19  2  0  0  0  0
 14 13  1  0  0  0  0
 32 34  1  0  0  0  0
 34  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 13 29  1  0  0  0  0
 34 35  1  0  0  0  0
 19 20  1  0  0  0  0
 35 37  1  0  0  0  0
 20 22  2  0  0  0  0
 18 17  1  0  0  0  0
 24 25  1  0  0  0  0
 17 16  2  0  0  0  0
 29 30  1  0  0  0  0
 29 10  1  0  0  0  0
 32 33  1  0  0  0  0
 10 11  1  0  0  0  0
 35 36  2  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  9 31  2  0  0  0  0
 10 47  1  1  0  0  0
 23 24  2  0  0  0  0
 13 50  1  6  0  0  0
  6 44  1  6  0  0  0
 24 18  1  0  0  0  0
  5 43  1  6  0  0  0
 22 23  1  0  0  0  0
 34 65  1  6  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 31  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  1  0  0  0
  7  8  1  0  0  0  0
  3 42  1  1  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 19 52  1  0  0  0  0
 27 55  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
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 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 15 51  1  0  0  0  0
M  CHG  3  25  -1  37  -1  38   2
M  END
> <DATABASE_ID>
NP0027299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Zn++].[H]O[C@@]1(N=C(O[C@]1([H])C([H])([H])[H])C1=C([H])C(Cl)=C([H])C([H])=C1[O-])[C@@]1([H])SC([H])([H])[C@]([H])(N1C([H])([H])[H])C1=N[C@]([H])(C([H])([H])S1)[C@]1([H])S[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N1C([H])([H])[H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClN4O6S3.Zn/c1-10-23(32,26-17(34-10)12-7-11(24)5-6-15(12)29)22-27(2)14(9-36-22)18-25-13(8-35-18)19-28(3)16(20(30)31)21(33-4)37-19;/h5-7,10,13-14,16,19,21-22,29,32H,8-9H2,1-4H3,(H,30,31);/q;+2/p-2/t10-,13-,14+,16+,19+,21-,22-,23-;/m1./s1

> <INCHI_KEY>
YKWQGYWYMXXCKZ-IYSYMDLLSA-L

> <FORMULA>
C23H27ClN4O6S3Zn

> <MOLECULAR_WEIGHT>
652.5

> <EXACT_MASS>
650.007268

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
59.4808350164922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion (2S,4S,5R)-2-[(4R)-2-[(2R,4S)-2-[(4R,5R)-2-(5-chloro-2-oxidophenyl)-4-hydroxy-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-5-methoxy-3-methyl-1,3-thiazolidine-4-carboxylate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.726306870339003

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.737173818290456

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.407599249619242

> <JCHEM_PKA_STRONGEST_BASIC>
5.301073878767039

> <JCHEM_POLAR_SURFACE_AREA>
133.07999999999998

> <JCHEM_REFRACTIVITY>
166.7773

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion (2S,4S,5R)-2-[(4R)-2-[(2R,4S)-2-[(4R,5R)-2-(5-chloro-2-oxidophenyl)-4-hydroxy-5-methyl-5H-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-5-methoxy-3-methyl-1,3-thiazolidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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    1.4732   -0.5352   -2.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1818    1.5511   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.0461   -0.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1973    0.4532    5.9865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.9557    5.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.7328    7.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2986    0.0504    8.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.0666    8.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.6759    8.7617 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.9218   -5.2661    2.2039 Zn  0  0  0  0  0 15  0  0  0  0  0  0
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   -0.5115   -1.3935   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4492   -1.2568    5.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
 10  9  1  0
  5 32  1  0
 14 27  1  0
 27 26  1  0
 26 17  1  0
 18 19  2  0
 14 13  1  0
 32 34  1  0
 34  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  0
 13 29  1  0
 34 35  1  0
 19 20  1  0
 35 37  1  0
 20 22  2  0
 18 17  1  0
 24 25  1  0
 17 16  2  0
 29 30  1  0
 29 10  1  0
 32 33  1  0
 10 11  1  0
 35 36  2  0
 11 12  1  0
 20 21  1  0
 12 13  1  0
 27 28  1  0
  9 31  2  0
 10 47  1  1
 23 24  2  0
 13 50  1  6
  6 44  1  6
 24 18  1  0
  5 43  1  6
 22 23  1  0
 34 65  1  6
 16 14  1  0
  3  2  1  0
 31  6  1  0
  2  1  1  0
  6  7  1  0
 14 15  1  1
  7  8  1  0
  3 42  1  1
 22 53  1  0
 23 54  1  0
 19 52  1  0
 27 55  1  1
 11 48  1  0
 11 49  1  0
  7 45  1  0
  7 46  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 15 51  1  0
M  CHG  3  25  -1  37  -1  38   2
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.193   2.449   9.923  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.586   2.704   8.581  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.611   2.246   7.633  0.00  0.00           C+0
HETATM    4  S   UNK     0      -1.060   2.958   6.003  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.977   1.353   5.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.425   1.582   3.691  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.077   1.853   3.641  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.473   1.489   1.916  0.00  0.00           S+0
HETATM    9  C   UNK     0       0.142   0.353   1.855  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.051  -0.685   0.746  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.227  -1.646   0.794  0.00  0.00           C+0
HETATM   12  S   UNK     0       1.020  -2.544  -0.751  0.00  0.00           S+0
HETATM   13  C   UNK     0       0.374  -1.042  -1.638  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.473  -0.535  -2.684  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.721  -0.335  -2.019  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.555  -1.549  -3.765  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.812  -1.027  -4.703  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.416  -1.714  -5.954  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.081  -3.074  -5.788  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.320  -3.829  -6.879  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -0.741  -5.486  -6.675  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -0.385  -3.249  -8.134  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.034  -1.904  -8.290  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.389  -1.073  -7.227  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.729   0.135  -7.459  0.00  0.00           O-1
HETATM   26  O   UNK     0       0.248   0.191  -4.488  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.038   0.729  -3.436  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.182   1.551  -4.029  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.008  -0.046  -0.598  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.354   0.483  -0.842  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.749   0.425   2.796  0.00  0.00           N+0
HETATM   32  N   UNK     0      -0.197   0.453   5.987  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.398  -0.956   5.653  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.649   0.733   7.397  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.299   0.050   8.430  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.118  -1.067   8.867  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.346   0.676   8.762  0.00  0.00           O-1
HETATM   38 Zn   UNK     0       7.922  -5.266   2.204  0.00  0.00          Zn+2
HETATM   39  H   UNK     0      -1.885   2.979  10.583  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.267   1.383  10.153  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.182   2.820  10.118  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.374   2.657   7.877  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.015   1.002   5.053  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.961   2.441   3.258  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.656   1.171   4.271  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.330   2.885   3.898  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.870  -1.264   0.923  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.171  -2.323   1.652  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.203  -1.151   0.801  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.511  -1.393  -2.182  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.086  -1.237  -2.008  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.136  -3.526  -4.802  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.696  -3.821  -9.001  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.078  -1.469  -9.290  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.429   1.399  -2.827  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.838   0.941  -4.658  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.785   2.015  -3.242  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.782   2.343  -4.671  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.435   0.935  -1.835  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.596   1.272  -0.122  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.123  -0.295  -0.769  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.449  -1.257   5.727  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.193  -1.606   6.306  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.047  -1.174   4.641  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.670   0.356   7.557  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3   34    4    2   42                                             
CONECT    4    3    5                                                       
CONECT    5   32    4    6   43                                             
CONECT    6    5   44   31    7                                             
CONECT    7    6    8   45   46                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   29   11   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13                                                       
CONECT   13   14   29   12   50                                             
CONECT   14   27   13   16   15                                             
CONECT   15   14   51                                                       
CONECT   16   17   14                                                       
CONECT   17   26   18   16                                                  
CONECT   18   19   17   24                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53                                                  
CONECT   23   24   22   54                                                  
CONECT   24   25   23   18                                                  
CONECT   25   24                                                            
CONECT   26   27   17                                                       
CONECT   27   14   26   28   55                                             
CONECT   28   27   56   57   58                                             
CONECT   29   13   30   10                                                  
CONECT   30   29   59   60   61                                             
CONECT   31    9    6                                                       
CONECT   32    5   34   33                                                  
CONECT   33   32   62   63   64                                             
CONECT   34   32    3   35   65                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -1.1929    2.4489    9.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.7039    8.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    2.2459    7.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0595    2.9582    6.0033 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    1.3528    5.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4254    1.5821    3.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0773    1.8531    3.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.4888    1.9161 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    0.3528    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.6847    0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2272   -1.6462    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -2.5439   -0.7505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -1.0423   -1.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4732   -0.5352   -2.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7206   -0.3346   -2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -1.5486   -3.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -1.0269   -4.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.7141   -5.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -3.0739   -5.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -3.8287   -6.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -5.4864   -6.6749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.2495   -8.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -1.9036   -8.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.0735   -7.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.1352   -7.4590 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2483    0.1910   -4.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    0.7286   -3.4360 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    1.5511   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.0461   -0.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    0.4825   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.4246    2.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    0.4532    5.9865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.9557    5.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.7328    7.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2986    0.0504    8.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.0666    8.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.6759    8.7617 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.9218   -5.2661    2.2039 Zn  0  0  0  0  0 15  0  0  0  0  0  0
   -1.8853    2.9794   10.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.3834   10.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    2.8203   10.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.6571    7.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    1.0021    5.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.4412    3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.1714    4.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.8850    3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.2635    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -2.3228    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.1512    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.3935   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.2369   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -3.5259   -4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -3.8214   -9.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -1.4693   -9.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    1.3988   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.9408   -4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.0150   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.3434   -4.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.9345   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.2722   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.2952   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.2568    5.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.6057    6.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.1742    4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    0.3564    7.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 10  9  1  0
  5 32  1  0
 14 27  1  0
 27 26  1  0
 26 17  1  0
 18 19  2  0
 14 13  1  0
 32 34  1  0
 34  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  0
 13 29  1  0
 34 35  1  0
 19 20  1  0
 35 37  1  0
 20 22  2  0
 18 17  1  0
 24 25  1  0
 17 16  2  0
 29 30  1  0
 29 10  1  0
 32 33  1  0
 10 11  1  0
 35 36  2  0
 11 12  1  0
 20 21  1  0
 12 13  1  0
 27 28  1  0
  9 31  2  0
 10 47  1  1
 23 24  2  0
 13 50  1  6
  6 44  1  6
 24 18  1  0
  5 43  1  6
 22 23  1  0
 34 65  1  6
 16 14  1  0
  3  2  1  0
 31  6  1  0
  2  1  1  0
  6  7  1  0
 14 15  1  1
  7  8  1  0
  3 42  1  1
 22 53  1  0
 23 54  1  0
 19 52  1  0
 27 55  1  1
 11 48  1  0
 11 49  1  0
  7 45  1  0
  7 46  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 15 51  1  0
M  CHG  3  25  -1  37  -1  38   2
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇ClN₄O₆S₃Zn

Average Mass

652.5000 Da

Monoisotopic Mass

650.00727 Da

IUPAC Name

zinc(2+) ion (2S,4S,5R)-2-[(4R)-2-[(2R,4S)-2-[(4R,5R)-2-(5-chloro-2-oxidophenyl)-4-hydroxy-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-5-methoxy-3-methyl-1,3-thiazolidine-4-carboxylate

Traditional Name

zinc(2+) ion (2S,4S,5R)-2-[(4R)-2-[(2R,4S)-2-[(4R,5R)-2-(5-chloro-2-oxidophenyl)-4-hydroxy-5-methyl-5H-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-5-methoxy-3-methyl-1,3-thiazolidine-4-carboxylate

CAS Registry Number

Not Available

SMILES

[Zn++].[H]O[C@@]1(N=C(O[C@]1([H])C([H])([H])[H])C1=C([H])C(Cl)=C([H])C([H])=C1[O-])[C@@]1([H])SC([H])([H])[C@]([H])(N1C([H])([H])[H])C1=N[C@]([H])(C([H])([H])S1)[C@]1([H])S[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N1C([H])([H])[H])C([O-])=O

InChI Identifier

InChI=1S/C23H29ClN4O6S3.Zn/c1-10-23(32,26-17(34-10)12-7-11(24)5-6-15(12)29)22-27(2)14(9-36-22)18-25-13(8-35-18)19-28(3)16(20(30)31)21(33-4)37-19;/h5-7,10,13-14,16,19,21-22,29,32H,8-9H2,1-4H3,(H,30,31);/q;+2/p-2/t10-,13-,14+,16+,19+,21-,22-,23-;/m1./s1

InChI Key

YKWQGYWYMXXCKZ-IYSYMDLLSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia transvalensis	JEOL database	Hoshino, Y., et al, J. Antibiotics 57, 803 (2004)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.49	ALOGPS
logP	2.73	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.78 m³·mol⁻¹	ChemAxon
Polarizability	59.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hoshino, Y., et al. (2004). Hoshino, Y., et al, J. Antibiotics 57, 803 (2004). J. Antibiotics.

Showing NP-Card for transvalencin A (NP0027299)

MOL for NP0027299 (transvalencin A)

3D MOL for NP0027299 (transvalencin A)

3D SDF for NP0027299 (transvalencin A)

3D-SDF for NP0027299 (transvalencin A)

PDB for NP0027299 (transvalencin A)

3D PDB for NP0027299 (transvalencin A)

SMILES for NP0027299 (transvalencin A)

INCHI for NP0027299 (transvalencin A)

Structure for NP0027299 (transvalencin A)

3D Structure for NP0027299 (transvalencin A)