NP-MRD: Showing NP-Card for Protactin (NP0004791)

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Record Information

Version

2.0

Created at

2020-12-09 02:12:15 UTC

Updated at

2021-07-15 16:50:10 UTC

NP-MRD ID

NP0004791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Protactin

Provided By

NPAtlas

Description

Protactin is found in Streptomyces and Streptomyces cucumerosporus L703-4 (ATCC 53784). Protactin was first documented in 1992 (PMID: 1372309). Based on a literature review very few articles have been published on (2S,3R)-2-{[(2-amino-3-hydroxy-4-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxy-N-[(2R)-3-methyl-1-[(5S)-2-methyl-5-[methyl({methyl[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-oxobut-3-en-2-yl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117553D          

 94 95  0  0  0  0            999 V2000
   -0.3053   -2.5220   -4.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.6595   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -4.0492   -2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.5536   -2.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442   -1.8016   -2.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.8885   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.2752   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -1.2368   -1.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2228   -0.0577   -0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    0.0102    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -1.0272    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    1.1155    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    2.2910    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    3.3622    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    3.3139    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5780    4.4717    2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    2.1469    2.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051    2.0805    4.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0092    1.0924    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -0.1031    3.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -1.9751   -2.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6393   -3.2124   -2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -2.3783   -1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.0353   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2830   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.2272   -1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -2.0839   -2.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6831   -3.3237   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.3593   -2.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7467   -0.5098   -1.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3439   -0.4626   -0.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9668    0.9538   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    1.4109   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.8164    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    3.2102    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.5209    1.5674 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6645    1.8455    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    2.3178    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.6255    2.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.1270    3.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    1.8012    2.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4462    3.1172    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    3.9878    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    0.7027    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5461   -0.6566    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.8097   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.5662   -5.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -3.3583   -5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -4.5377   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -4.0443   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -4.6841   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.6566   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.7633   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -1.9095   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    0.7302   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    2.3578   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    4.2674    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2363    4.6050    3.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6790    4.2442    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    5.3972    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0528    1.2023    4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -0.1165    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -0.9532    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -1.3260   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -3.8013   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -3.8417   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.9130   -3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2592   -2.6119   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.3470   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -4.1399   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -3.5670   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -3.0416   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.0804   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.7385   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.5169   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.8687   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.9736    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    3.8236    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    3.5834   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    3.1095    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.4330    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    2.0615    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.3411    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    1.9757    4.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    0.7254    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    1.6440    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    3.3671    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438    0.9242    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -1.4508    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -0.8225    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -0.7200    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    0.3140   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    1.8878   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    0.3230   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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  8 21  1  0  0  0  0
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  4 24  1  0  0  0  0
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 19 12  1  0  0  0  0
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  3 50  1  0  0  0  0
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  4 52  1  6  0  0  0
  5 53  1  0  0  0  0
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M  END

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
   -0.3053   -2.5220   -4.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.6595   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -4.0492   -2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.5536   -2.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442   -1.8016   -2.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.8885   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2228   -0.0577   -0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3662   -1.9751   -2.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6393   -3.2124   -2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5461   -0.6566    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117553D          

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M  END
> <DATABASE_ID>
NP0004791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])[H])C(=C([H])C([H])=C1C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C(=C([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N6O8/c1-16(2)23(15-39)37(9)24(41)14-36(8)31(45)22-13-11-19(6)38(22)32(46)26(17(3)4)34-30(44)27(20(7)40)35-29(43)21-12-10-18(5)28(42)25(21)33/h10,12,15-16,19-20,22-23,26-27,40,42H,3,11,13-14,33H2,1-2,4-9H3,(H,34,44)(H,35,43)/t19-,20-,22+,23-,26-,27+/m1/s1

> <INCHI_KEY>
XZQTTYYQLUHMIZ-ZEVMZUSBSA-N

> <FORMULA>
C32H48N6O8

> <MOLECULAR_WEIGHT>
644.77

> <EXACT_MASS>
644.35336253

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.029275947281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2-amino-3-hydroxy-4-methylphenyl)formamido]-3-hydroxy-N-[(2R)-3-methyl-1-[(2R,5S)-2-methyl-5-[methyl({methyl[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-oxobut-3-en-2-yl]butanamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.26333950966666975

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.063105810754028

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.097234313663186

> <JCHEM_PKA_STRONGEST_BASIC>
3.1809833958663303

> <JCHEM_POLAR_SURFACE_AREA>
202.68

> <JCHEM_REFRACTIVITY>
171.65990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2-amino-3-hydroxy-4-methylphenyl)formamido]-3-hydroxy-N-[(2R)-3-methyl-1-[(2R,5S)-2-methyl-5-[methyl({methyl[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-oxobut-3-en-2-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
   -0.3053   -2.5220   -4.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.6595   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -4.0492   -2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.5536   -2.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442   -1.8016   -2.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.8885   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.2752   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -1.2368   -1.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2228   -0.0577   -0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    0.0102    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -1.0272    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    1.1155    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    2.2910    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    3.3622    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    3.3139    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5780    4.4717    2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    2.1469    2.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051    2.0805    4.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0092    1.0924    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -0.1031    3.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -1.9751   -2.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6393   -3.2124   -2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -2.3783   -1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.0353   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2830   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.2272   -1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -2.0839   -2.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6831   -3.3237   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.3593   -2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.5098   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.4626   -0.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9668    0.9538   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    1.4109   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.8164    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    3.2102    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.5209    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    1.8455    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    2.3178    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.6255    2.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.1270    3.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    1.8012    2.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4462    3.1172    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    3.9878    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    0.7027    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5461   -0.6566    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.8097   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.5662   -5.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -3.3583   -5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -4.5377   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -4.0443   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -4.6841   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.6566   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.7633   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -1.9095   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    0.7302   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    2.3578   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    4.2674    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2363    4.6050    3.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6790    4.2442    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    5.3972    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0528    1.2023    4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -0.1165    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -0.9532    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -1.3260   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -3.8013   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -3.8417   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.9130   -3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2592   -2.6119   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.3470   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -4.1399   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -3.5670   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -3.0416   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.0804   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.7385   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.5169   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.8687   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.9736    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    3.8236    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    3.5834   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    3.1095    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.4330    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    2.0615    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.3411    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    1.9757    4.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    0.7254    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    1.6440    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    3.3671    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438    0.9242    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -1.4508    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -0.8225    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -0.7200    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    0.3140   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    1.8878   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    0.3230   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 19 12  1  0
 31 26  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  8 54  1  1
  9 55  1  0
 13 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  1
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  1
 42 87  1  0
 44 88  1  6
 45 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.305  -2.522  -4.814  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.441  -2.660  -3.499  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.184  -4.049  -2.957  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.840  -1.554  -2.646  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.144  -1.802  -2.028  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.201  -0.889  -1.905  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.021   0.275  -2.346  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.503  -1.237  -1.280  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.223  -0.058  -0.802  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.769   0.010   0.490  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.605  -1.027   1.227  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.489   1.115   1.068  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.675   2.291   0.347  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.342   3.362   0.879  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.865   3.314   2.177  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.578   4.472   2.746  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.686   2.147   2.904  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.205   2.080   4.207  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.009   1.092   2.334  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.824  -0.103   3.077  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.366  -1.975  -2.292  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.639  -3.212  -2.735  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.559  -2.378  -1.693  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.118  -1.035  -1.654  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.468  -0.283  -0.767  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.496  -1.227  -1.547  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.385  -2.084  -2.261  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.683  -3.324  -1.414  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.701  -1.359  -2.398  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.747  -0.510  -1.177  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.344  -0.463  -0.609  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.967   0.954  -0.563  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.235   1.411  -1.503  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.364   1.816   0.455  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.872   3.210   0.404  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.229   1.521   1.567  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.665   1.845   1.313  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.970   2.318   0.206  0.00  0.00           O+0
HETATM   39  N   UNK     0       5.635   1.626   2.295  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.165   1.127   3.603  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.043   1.801   2.132  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.446   3.117   1.582  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.645   3.988   1.297  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.723   0.703   1.317  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.546  -0.657   1.916  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.468   0.810  -0.126  0.00  0.00           C+0
HETATM   47  H   UNK     0      -0.471  -1.566  -5.274  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.035  -3.358  -5.429  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.650  -4.538  -3.444  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.187  -4.044  -1.851  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.089  -4.684  -3.216  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.074  -0.657  -3.315  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.250  -2.763  -1.646  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.389  -1.910  -0.422  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.317   0.730  -1.448  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.277   2.358  -0.673  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.469   4.267   0.287  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.236   4.605   3.815  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.679   4.244   2.788  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.413   5.397   2.185  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.053   1.202   4.696  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.070  -0.117   3.790  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.399  -0.953   2.942  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.595  -1.326  -3.155  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.340  -3.801  -1.852  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.356  -3.842  -3.351  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.820  -2.913  -3.407  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.259  -2.612  -2.337  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.089  -2.347  -3.289  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.009  -4.140  -2.052  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.839  -3.567  -0.724  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.516  -3.042  -0.733  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.546  -2.080  -2.460  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.700  -0.739  -3.334  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.096   0.517  -1.517  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.493  -0.869  -0.466  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.339  -0.974   0.366  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.270   3.824   1.211  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.054   3.583  -0.605  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.759   3.110   0.526  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.173   0.433   1.866  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.870   2.062   2.490  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.398   0.341   3.488  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.716   1.976   4.181  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.014   0.725   4.182  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.545   1.644   3.157  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.485   3.367   1.407  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.844   0.924   1.455  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.904  -1.451   1.252  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.457  -0.823   2.111  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.082  -0.720   2.894  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.339   0.314  -0.698  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.516   1.888  -0.423  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.567   0.323  -0.512  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   24   52                                             
CONECT    5    4    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21   54                                             
CONECT    9    8   10   55                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   58   59   60                                             
CONECT   17   15   18   19                                                  
CONECT   18   17   61                                                       
CONECT   19   17   20   12                                                  
CONECT   20   19   62   63                                                  
CONECT   21    8   22   23   64                                             
CONECT   22   21   65   66   67                                             
CONECT   23   21   68                                                       
CONECT   24    4   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30   73   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   32   26   77                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   78   79   80                                             
CONECT   36   34   37   81   82                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   83   84   85                                             
CONECT   41   39   42   44   86                                             
CONECT   42   41   43   87                                                  
CONECT   43   42                                                            
CONECT   44   41   45   46   88                                             
CONECT   45   44   89   90   91                                             
CONECT   46   44   92   93   94                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  190    0
END

RDKit          3D

94 95  0  0  0  0  0  0  0  0999 V2000
   -0.3053   -2.5220   -4.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.6595   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -4.0492   -2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.5536   -2.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442   -1.8016   -2.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.8885   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.2752   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -1.2368   -1.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2228   -0.0577   -0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    0.0102    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -1.0272    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    1.1155    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    2.2910    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    3.3622    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    3.3139    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5780    4.4717    2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    2.1469    2.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051    2.0805    4.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0092    1.0924    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -0.1031    3.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -1.9751   -2.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6393   -3.2124   -2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -2.3783   -1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.0353   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2830   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.2272   -1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -2.0839   -2.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6831   -3.3237   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.3593   -2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.5098   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.4626   -0.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9668    0.9538   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    1.4109   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.8164    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    3.2102    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.5209    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    1.8455    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    2.3178    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.6255    2.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.1270    3.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    1.8012    2.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4462    3.1172    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    3.9878    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    0.7027    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5461   -0.6566    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.8097   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.5662   -5.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -3.3583   -5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -4.5377   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -4.0443   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -4.6841   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.6566   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.7633   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -1.9095   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    0.7302   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    2.3578   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    4.2674    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2363    4.6050    3.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6790    4.2442    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    5.3972    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0528    1.2023    4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -0.1165    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -0.9532    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -1.3260   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -3.8013   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -3.8417   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.9130   -3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2592   -2.6119   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.3470   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -4.1399   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -3.5670   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -3.0416   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.0804   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.7385   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.5169   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.8687   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.9736    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0541    3.5834   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    3.1095    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.4330    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    2.0615    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.3411    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0140    0.7254    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    1.6440    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    3.3671    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0825   -0.7200    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5672    0.3230   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 19 12  1  0
 31 26  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  8 54  1  1
  9 55  1  0
 13 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  1
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  1
 42 87  1  0
 44 88  1  6
 45 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R)-2-{[(2-amino-3-hydroxy-4-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxy-N-[(2R)-3-methyl-1-[(5S)-2-methyl-5-[methyl({methyl[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-oxobut-3-en-2-yl]butanimidate	Generator
4-Methyl-3-hydroxyanthraniloylpentapetidelactone	MeSH

Chemical Formula

C₃₂H₄₈N₆O₈

Average Mass

644.7700 Da

Monoisotopic Mass

644.35336 Da

IUPAC Name

(2S,3R)-2-[(2-amino-3-hydroxy-4-methylphenyl)formamido]-3-hydroxy-N-[(2R)-3-methyl-1-[(2R,5S)-2-methyl-5-[methyl({methyl[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-oxobut-3-en-2-yl]butanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C=O)N(C)C(=O)CN(C)C(=O)[C@@H]1CCC(C)N1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C(N)C(O)=C(C)C=C1)[C@@H](C)O)C(C)=C

InChI Identifier

InChI=1S/C32H48N6O8/c1-16(2)23(15-39)37(9)24(41)14-36(8)31(45)22-13-11-19(6)38(22)32(46)26(17(3)4)34-30(44)27(20(7)40)35-29(43)21-12-10-18(5)28(42)25(21)33/h10,12,15-16,19-20,22-23,26-27,40,42H,3,11,13-14,33H2,1-2,4-9H3,(H,34,44)(H,35,43)/t19?,20-,22+,23-,26-,27+/m1/s1

InChI Key

XZQTTYYQLUHMIZ-ZEVMZUSBSA-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	1372309
Streptomyces cucumerosporus L703-4 (ATCC 53784)	Bacteria	KNApSAcK

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	1.31	ALOGPS
logP	0.26	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	171.66 m³·mol⁻¹	ChemAxon
Polarizability	69.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020638

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hanada M, Sugawara K, Nishiyama Y, Kamei H, Hatori M, Konishi M: Protactin, a new antibiotic metabolite and a possible precursor of the actinomycins. J Antibiot (Tokyo). 1992 Jan;45(1):20-8. doi: 10.7164/antibiotics.45.20. [PubMed:1372309 ]

Showing NP-Card for Protactin (NP0004791)

MOL for NP0004791 (Protactin)

3D MOL for NP0004791 (Protactin)

3D SDF for NP0004791 (Protactin)

3D-SDF for NP0004791 (Protactin)

PDB for NP0004791 (Protactin)

3D PDB for NP0004791 (Protactin)

SMILES for NP0004791 (Protactin)

INCHI for NP0004791 (Protactin)

Structure for NP0004791 (Protactin)

3D Structure for NP0004791 (Protactin)