NP-MRD: Showing NP-Card for Chaiyaphumine B (NP0012659)

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Record Information

Version

2.0

Created at

2021-01-05 21:59:19 UTC

Updated at

2021-07-15 17:12:22 UTC

NP-MRD ID

NP0012659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaiyaphumine B

Provided By

NPAtlas

Description

Chaiyaphumine B is found in Xenorhabdus. Based on a literature review very few articles have been published on N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-1,8,11-trihydroxy-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-4,14-dioxo-3H,4H,6H,7H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 93 97  0  0  0  0            999 V2000
   -1.7379    6.2033   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    6.2927   -1.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4315    5.4147   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263    3.9950   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    3.6732   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.9741    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.5633   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7287    0.8299    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.2330    2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2476    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.6266   -0.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2163    0.2470   -0.8974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3217    0.0952    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    0.8503    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051    0.7395    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339   -0.1464    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280   -0.9188    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -0.7702   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -2.0668   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.3038   -1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.1544   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -3.6214    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0737   -3.1021    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.4680   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.7542   -1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -3.9662   -0.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -4.7308   -1.9908 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9958   -5.8593   -1.1774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5229   -5.1487    0.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7913   -3.8200    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466   -2.7684   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -3.1113   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -1.4251    0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.0508    1.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9291   -0.5336    2.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4703    0.6659    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.9433    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    2.7718    1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.0931    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.4491   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    1.4777   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.1462   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.1961   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5189   -0.0892    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.4271    2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.1138    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.9573   -0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4161    2.0487   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    7.2190   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    5.5564   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    5.7919   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    5.9860   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3839    5.7987   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    5.6109    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    3.2299    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.5401   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.8084    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.3703   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.0471   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.3146   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.5299    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628    1.3144    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2720   -0.2785    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   -1.6175    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.3952   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.7554    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.7564    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.8886    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.2568    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.9038    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -4.1368   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -5.2052   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -6.5225   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -6.4121   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -5.0066   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -5.7333    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.6973    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.6516   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -1.9762    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.3572    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.3422    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    2.2252    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    3.8230    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    3.4920   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    1.7791   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -0.6420   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -1.2347   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.4037   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    2.4453    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3054    1.6577   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -1.7379    6.2033   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    6.2927   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    5.4147   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9865    1.5633   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121593D          

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M  END
> <DATABASE_ID>
NP0012659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N6O7/c1-4-11-30(43)41-31-22(3)49-36(48)28(19-24-20-37-26-15-9-8-14-25(24)26)40-33(45)29-16-10-17-42(29)35(47)21(2)38-32(44)27(39-34(31)46)18-23-12-6-5-7-13-23/h5-9,12-15,20-22,27-29,31,37H,4,10-11,16-19H2,1-3H3,(H,38,44)(H,39,46)(H,40,45)(H,41,43)/t21-,22-,27-,28+,29+,31+/m1/s1

> <INCHI_KEY>
CBWGERMBARYLSR-GJQBDUKRSA-N

> <FORMULA>
C36H44N6O7

> <MOLECULAR_WEIGHT>
672.783

> <EXACT_MASS>
672.327147781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.1504002550754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-1,4,8,11,14-pentaoxo-hexadecahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]butanamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.957380299666664

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.034006183668351

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.581636855776505

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5615377037668359

> <JCHEM_POLAR_SURFACE_AREA>
178.79999999999998

> <JCHEM_REFRACTIVITY>
178.84249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-(1H-indol-3-ylmethyl)-6,13-dimethyl-1,4,8,11,14-pentaoxo-dodecahydropyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -1.7379    6.2033   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    6.2927   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    5.4147   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.9950   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    3.6732   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.9741    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.5633   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7287    0.8299    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.2330    2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2476    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.6266   -0.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2163    0.2470   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    0.0952    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    0.8503    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051    0.7395    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339   -0.1464    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280   -0.9188    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -0.7702   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -2.0668   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.3038   -1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.1544   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -3.6214    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0737   -3.1021    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.4680   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.7542   -1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -3.9662   -0.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -4.7308   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -5.8593   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -5.1487    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -3.8200    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466   -2.7684   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -3.1113   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -1.4251    0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.0508    1.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9291   -0.5336    2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.6659    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.9433    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    2.7718    1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.0931    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.4491   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    1.4777   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.1462   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.1961   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    0.7599    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.0892    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.4271    2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.1138    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.9573   -0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4161    2.0487   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    7.2190   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    5.5564   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    5.7919   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    5.9860   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    7.3505   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    5.7987   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    5.6109    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    3.2299    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.5401   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.8084    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.3703   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.0471   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.3146   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.5299    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628    1.3144    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2720   -0.2785    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   -1.6175    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.3952   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.7554    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.7564    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.8886    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.2568    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.9038    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -4.1368   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -5.2052   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -6.5225   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -6.4121   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -5.0066   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -5.7333    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.6973    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.6516   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -1.9762    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.3572    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.3422    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    2.2252    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    3.8230    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    3.4920   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    1.7791   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -0.6420   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -1.2347   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.4037   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    2.4453    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.8417   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.6577   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48  7  1  0
 18 13  1  0
 30 26  1  0
 44 36  1  0
 44 39  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  6 57  1  0
  7 58  1  6
 10 59  1  0
 11 60  1  6
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 21 68  1  0
 22 69  1  1
 23 70  1  0
 23 71  1  0
 23 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  1
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 37 84  1  0
 38 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 48 90  1  6
 49 91  1  0
 49 92  1  0
 49 93  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      -1.738   6.203  -2.436  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.219   6.293  -1.010  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.432   5.415  -0.061  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.526   3.995  -0.457  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.184   3.673  -1.475  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.892   2.974   0.286  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.987   1.563  -0.107  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.729   0.830   0.953  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.567   1.233   2.156  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.572  -0.248   0.712  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.008  -0.627  -0.590  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.216   0.247  -0.897  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.322   0.095   0.048  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.380   0.850   1.225  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.405   0.740   2.119  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.434  -0.146   1.871  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.428  -0.919   0.722  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.376  -0.770  -0.144  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.267  -2.067  -0.786  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.985  -2.304  -1.838  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.865  -3.154  -0.029  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.532  -3.621   0.307  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.074  -3.102   1.647  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.557  -3.468  -0.786  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.978  -2.754  -1.776  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.731  -3.966  -0.921  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.409  -4.731  -1.991  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.996  -5.859  -1.177  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.523  -5.149   0.034  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.791  -3.820   0.068  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.747  -2.768  -0.349  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.653  -3.111  -1.186  0.00  0.00           O+0
HETATM   33  N   UNK     0       2.746  -1.425   0.095  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.657  -1.051   1.464  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.929  -0.534   2.057  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.470   0.666   1.400  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.286   1.943   1.875  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.886   2.772   1.019  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.458   2.093   0.003  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.186   2.449  -1.112  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.660   1.478  -1.996  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.398   0.146  -1.755  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.672  -0.196  -0.642  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.196   0.760   0.242  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.519  -0.089   1.735  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.578   0.427   2.898  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.613   0.114   0.784  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.421   0.957  -0.278  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.416   2.049  -0.487  0.00  0.00           C+0
HETATM   50  H   UNK     0      -1.713   7.219  -2.901  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.389   5.556  -3.063  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.704   5.792  -2.492  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.280   5.986  -0.937  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.179   7.351  -0.684  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.384   5.799  -0.080  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.811   5.611   0.954  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.349   3.230   1.123  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.557   1.540  -1.046  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.909  -0.808   1.526  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.172  -0.370  -1.306  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.562  -0.047  -1.908  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.932   1.315  -0.949  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.570   1.530   1.397  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.463   1.314   3.030  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.272  -0.279   2.543  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.202  -1.617   0.486  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.405  -1.395  -1.047  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.661  -3.755   0.374  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.587  -4.756   0.484  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.023  -2.889   2.223  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.400  -2.257   1.620  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.596  -3.904   2.288  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.148  -4.137  -2.527  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.685  -5.205  -2.690  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.169  -6.523  -0.848  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.781  -6.412  -1.730  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.611  -5.007  -0.107  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.392  -5.733   0.967  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.437  -3.697   1.092  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.815  -0.652  -0.622  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.384  -1.976   2.057  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.699  -1.357   1.984  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.755  -0.342   3.148  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.746   2.225   2.785  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.922   3.823   1.105  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.401   3.492  -1.319  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.224   1.779  -2.860  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.745  -0.642  -2.410  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.466  -1.235  -0.436  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.367   0.404  -1.268  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.802   2.445   0.483  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.994   2.842  -1.123  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.305   1.658  -1.031  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4   55   56                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   57                                                  
CONECT    7    6    8   48   58                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   59                                                  
CONECT   11   10   12   19   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   64                                                  
CONECT   16   15   17   65                                                  
CONECT   17   16   18   66                                                  
CONECT   18   17   13   67                                                  
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   68                                                  
CONECT   22   21   23   24   69                                             
CONECT   23   22   70   71   72                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   73   74                                             
CONECT   28   27   29   75   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   26   79                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   80                                                  
CONECT   34   33   35   45   81                                             
CONECT   35   34   36   82   83                                             
CONECT   36   35   37   44                                                  
CONECT   37   36   38   84                                                  
CONECT   38   37   39   85                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   86                                                  
CONECT   41   40   42   87                                                  
CONECT   42   41   43   88                                                  
CONECT   43   42   44   89                                                  
CONECT   44   43   36   39                                                  
CONECT   45   34   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49    7   90                                             
CONECT   49   48   91   92   93                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   49                                                            
CONECT   93   49                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  194    0
END

RDKit          3D

93 97  0  0  0  0  0  0  0  0999 V2000
   -1.7379    6.2033   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    6.2927   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    5.4147   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.9950   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    3.6732   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.9741    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.5633   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7287    0.8299    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.2330    2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2476    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.6266   -0.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2163    0.2470   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    0.0952    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    0.8503    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051    0.7395    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339   -0.1464    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280   -0.9188    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -0.7702   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -2.0668   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.3038   -1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.1544   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -3.6214    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0737   -3.1021    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.4680   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.7542   -1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -3.9662   -0.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -4.7308   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -5.8593   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -5.1487    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -3.8200    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466   -2.7684   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -3.1113   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -1.4251    0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.0508    1.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9291   -0.5336    2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.6659    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.9433    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    2.7718    1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.0931    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.4491   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    1.4777   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.1462   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.1961   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    0.7599    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.0892    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.4271    2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.1138    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.9573   -0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4161    2.0487   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    7.2190   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    5.5564   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    5.7919   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    5.9860   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    7.3505   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    5.7987   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    5.6109    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    3.2299    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.5401   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.8084    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.3703   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.0471   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.3146   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.5299    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628    1.3144    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2720   -0.2785    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   -1.6175    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.3952   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.7554    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.7564    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.8886    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.2568    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.9038    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -4.1368   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -5.2052   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -6.5225   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -6.4121   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -5.0066   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -5.7333    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.6973    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.6516   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -1.9762    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.3572    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.3422    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    2.2252    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    3.8230    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    3.4920   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    1.7791   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -0.6420   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -1.2347   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.4037   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    2.4453    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.8417   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.6577   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48  7  1  0
 18 13  1  0
 30 26  1  0
 44 36  1  0
 44 39  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  6 57  1  0
  7 58  1  6
 10 59  1  0
 11 60  1  6
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 21 68  1  0
 22 69  1  1
 23 70  1  0
 23 71  1  0
 23 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  1
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 37 84  1  0
 38 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 48 90  1  6
 49 91  1  0
 49 92  1  0
 49 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,6R,7S,10R,13R,18AS)-10-benzyl-1,8,11-trihydroxy-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-4,14-dioxo-3H,4H,6H,7H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-F]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]butanimidate	Generator

Chemical Formula

C₃₆H₄₄N₆O₇

Average Mass

672.7830 Da

Monoisotopic Mass

672.32715 Da

IUPAC Name

N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-[(1H-indol-3-yl)methyl]-6,13-dimethyl-1,4,8,11,14-pentaoxo-hexadecahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]butanamide

Traditional Name

N-[(3S,6R,7S,10R,13R,18aS)-10-benzyl-3-(1H-indol-3-ylmethyl)-6,13-dimethyl-1,4,8,11,14-pentaoxo-dodecahydropyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-7-yl]butanamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C36H44N6O7/c1-4-11-30(43)41-31-22(3)49-36(48)28(19-24-20-37-26-15-9-8-14-25(24)26)40-33(45)29-16-10-17-42(29)35(47)21(2)38-32(44)27(39-34(31)46)18-23-12-6-5-7-13-23/h5-9,12-15,20-22,27-29,31,37H,4,10-11,16-19H2,1-3H3,(H,38,44)(H,39,46)(H,40,45)(H,41,43)/t21-,22-,27-,28+,29+,31+/m1/s1

InChI Key

CBWGERMBARYLSR-GJQBDUKRSA-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
Xenorhabdus	NPAtlas	24673206

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.69	ALOGPS
logP	1.96	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.58	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	178.84 m³·mol⁻¹	ChemAxon
Polarizability	70.15 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

NPAtlas ID

NPA011424

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chaiyaphumine B (NP0012659)

MOL for NP0012659 (Chaiyaphumine B)

3D MOL for NP0012659 (Chaiyaphumine B)

3D SDF for NP0012659 (Chaiyaphumine B)

3D-SDF for NP0012659 (Chaiyaphumine B)

PDB for NP0012659 (Chaiyaphumine B)

3D PDB for NP0012659 (Chaiyaphumine B)

SMILES for NP0012659 (Chaiyaphumine B)

INCHI for NP0012659 (Chaiyaphumine B)

Structure for NP0012659 (Chaiyaphumine B)

3D Structure for NP0012659 (Chaiyaphumine B)