NP-MRD: Showing NP-Card for Bottromycin B2 (NP0004487)

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Record Information

Version

2.0

Created at

2020-12-09 01:57:55 UTC

Updated at

2021-07-15 16:49:19 UTC

NP-MRD ID

NP0004487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bottromycin B2

Provided By

NPAtlas

Description

(2S,3S)-2-{[(2S)-2-{[(3S,6S,14aS)-6-tert-butyl-1,4-dihydroxy-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-N-[(1R)-3-methoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-3-phenylbutanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Bottromycin B2 is found in Streptomyces bottropensis. Based on a literature review very few articles have been published on (2S,3S)-2-{[(2S)-2-{[(3S,6S,14aS)-6-tert-butyl-1,4-dihydroxy-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-N-[(1R)-3-methoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-3-phenylbutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

117120  0  0  0  0            999 V2000
   10.3794    3.8873   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    2.7056   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    2.6521   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452    3.6431   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    1.4381   -0.8194 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9157    1.6382    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0444    0.4785    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.6083    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    1.7739    0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.5771    0.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4051   -0.2254    0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.8016    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.8435    1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.1800    1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9441   -1.2846    0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.1661   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.3830   -1.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.0644   -2.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0983    1.4419   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    2.1884   -3.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.1116   -1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    3.1796   -1.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6327    4.1775   -0.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8284    3.4091    0.3399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1581    1.9496   -0.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5089    1.6520    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2715    2.6819    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979    0.4298    0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -0.7007   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8243   -0.5819   -0.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0390   -1.8088   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7591   -0.5621    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870   -0.9652   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -0.4474   -2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -1.7687   -1.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -1.8270   -0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3497   -3.2938    0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8027   -3.5646    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -3.9097    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -4.1599   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    0.3499    2.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7296    1.0384    2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.3660    2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.7296    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -1.6116   -0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3307   -2.8824   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.0998   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -0.8328   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.3602   -3.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.1570   -4.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.4339   -3.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.8965   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    1.7329    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    1.9396    1.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8465    1.9887    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    1.8203    3.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    1.5990    3.2634 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967    3.8955   -3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055    3.8728   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051    4.8003   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    1.2967   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    0.5259   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    2.5733    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.4513    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -1.0864    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    0.6835    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    0.6599    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -2.2182    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -0.6404   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    0.1288   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    3.7104   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    2.8776   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    4.6853   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    4.9881   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    3.5390    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    3.6108    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    1.3103    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    0.3159    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -1.6300    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833    0.3732   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1385   -1.5522   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743   -2.5977   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0181   -2.2768   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5441   -1.3153    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2445    0.4346    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2393   -0.7749    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -2.4452   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.3611    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.6530    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -4.1242    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -4.2418    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -5.0177    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -3.8225   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -3.6236    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -4.0898   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -5.2046   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -4.0591   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    2.0248    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.2604    3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.3647    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    1.8984    3.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.8478    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    2.1726    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.3657    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.7033    3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.7398    3.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -1.8520   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -3.2045    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.7027   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -2.7334   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -0.9647   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -0.1433   -4.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.2115   -5.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.2538   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -1.0958   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482    2.1640    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629    1.8279    4.8570 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 14 41  1  0  0  0  0
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  6 53  1  0  0  0  0
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 36 16  1  0  0  0  0
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 25 21  1  0  0  0  0
  1 58  1  0  0  0  0
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  7 64  1  0  0  0  0
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M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   10.3794    3.8873   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    2.7056   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    2.6521   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452    3.6431   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    1.4381   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    1.6382    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0444    0.4785    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.6083    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    1.7739    0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.5771    0.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4051   -0.2254    0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.8016    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.8435    1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.1800    1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9441   -1.2846    0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

117120  0  0  0  0            999 V2000
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    1.8021   -1.0958   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482    2.1640    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=N/C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]\1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])[C@@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N8O7S/c1-23(2)30-36(53)48-32(40(4,5)6)34(43-22-28(50)49-19-14-17-27(49)35(52)45-30)47-33(41(7,8)9)38(55)46-31(24(3)25-15-12-11-13-16-25)37(54)44-26(21-29(51)56-10)39-42-18-20-57-39/h11-13,15-16,18,20,23-24,26-27,30-33H,14,17,19,21-22H2,1-10H3,(H,43,47)(H,44,54)(H,45,52)(H,46,55)(H,48,53)/t24-,26+,27-,30-,31-,32+,33+/m0/s1

> <INCHI_KEY>
UVHKHTJWCYXSLC-PPZIYWBKSA-N

> <FORMULA>
C41H60N8O7S

> <MOLECULAR_WEIGHT>
809.04

> <EXACT_MASS>
808.430567478

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
87.52091328711253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14aS)-6-tert-butyl-1,4,10-trioxo-3-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.8012902263333324

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.621530807942186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.111525303198242

> <JCHEM_PKA_STRONGEST_BASIC>
5.742628659686663

> <JCHEM_POLAR_SURFACE_AREA>
200.29000000000002

> <JCHEM_REFRACTIVITY>
213.2534

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14aS)-6-tert-butyl-3-isopropyl-1,4,10-trioxo-2H,3H,5H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   10.3794    3.8873   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    2.7056   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    2.6521   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452    3.6431   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    1.4381   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    1.6382    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0444    0.4785    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.6083    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    1.7739    0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.5771    0.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4051   -0.2254    0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.8016    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.8435    1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.1800    1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9441   -1.2846    0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.1661   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.3830   -1.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.0644   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    1.4419   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    2.1884   -3.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.1116   -1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    3.1796   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327    4.1775   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    3.4091    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581    1.9496   -0.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5089    1.6520    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2715    2.6819    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979    0.4298    0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -0.7007   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8243   -0.5819   -0.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0390   -1.8088   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7591   -0.5621    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870   -0.9652   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -0.4474   -2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -1.7687   -1.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -1.8270   -0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3497   -3.2938    0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8027   -3.5646    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -3.9097    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -4.1599   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    0.3499    2.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7296    1.0384    2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.3660    2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.7296    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -1.6116   -0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3307   -2.8824   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.0998   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -0.8328   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.3602   -3.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.1570   -4.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.4339   -3.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.8965   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    1.7329    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    1.9396    1.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8465    1.9887    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.379   3.887  -2.222  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.582   2.706  -2.016  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.617   2.652  -1.022  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.445   3.643  -0.292  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.790   1.438  -0.819  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.916   1.638   0.398  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.044   0.479   0.601  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.648   0.608   0.635  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.153   1.774   0.500  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.782  -0.577   0.816  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.405  -0.225   0.766  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.270  -0.802   1.295  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.287  -1.843   1.964  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.119  -0.180   1.076  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.944  -1.285   0.674  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.091  -1.166  -0.220  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.885  -0.383  -1.192  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.574   0.064  -2.266  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.098   1.442  -2.353  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.694   2.188  -3.342  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.002   2.112  -1.507  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.985   3.180  -1.788  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.633   4.178  -0.674  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.828   3.409   0.340  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.158   1.950  -0.084  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.509   1.652   0.412  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.271   2.682   0.593  0.00  0.00           O+0
HETATM   28  N   UNK     0      -6.098   0.430   0.722  0.00  0.00           N+0
HETATM   29  C   UNK     0      -6.396  -0.701  -0.114  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.824  -0.582  -0.694  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.039  -1.809  -1.542  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.759  -0.562   0.488  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.487  -0.965  -1.222  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.743  -0.447  -2.347  0.00  0.00           O+0
HETATM   35  N   UNK     0      -4.310  -1.769  -1.174  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.344  -1.827  -0.130  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.350  -3.294   0.275  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.803  -3.565   1.648  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.741  -3.910   0.221  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.530  -4.160  -0.668  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.426   0.350   2.461  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.730   1.038   2.621  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.660   1.366   2.793  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.342  -0.730   3.525  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.152  -1.612  -0.260  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.331  -2.882  -0.125  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.963  -1.100  -1.629  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.039  -0.833  -2.425  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.887  -0.360  -3.723  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.614  -0.157  -4.215  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.514  -0.434  -3.390  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.698  -0.897  -2.123  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.857   1.733   1.582  0.00  0.00           C+0
HETATM   54  N   UNK     0       9.165   1.940   1.550  0.00  0.00           N+0
HETATM   55  C   UNK     0       9.847   1.989   2.649  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.167   1.820   3.828  0.00  0.00           C+0
HETATM   57  S   UNK     0       7.561   1.599   3.263  0.00  0.00           S+0
HETATM   58  H   UNK     0      10.597   3.896  -3.323  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.306   3.873  -1.637  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.805   4.800  -1.950  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.108   1.297  -1.709  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.416   0.526  -0.693  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.391   2.573   0.305  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.487  -0.451   0.719  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.011  -1.086   1.755  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.220   0.684   0.192  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.066   0.660   0.388  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.725  -2.218   1.005  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.162  -0.640  -2.904  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.670   0.129  -3.049  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.752   3.710  -2.733  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.010   2.878  -1.671  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.521   4.685  -0.263  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.968   4.988  -1.051  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.309   3.539   1.323  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.761   3.611   0.304  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.366   1.310   0.349  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.394   0.316   1.761  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.497  -1.630   0.523  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.883   0.373  -1.295  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.139  -1.552  -2.627  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.274  -2.598  -1.357  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.018  -2.277  -1.255  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.544  -1.315   0.325  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.245   0.435   0.596  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.239  -0.775   1.447  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.109  -2.445  -1.989  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.888  -1.361   0.770  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.659  -2.653   2.262  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.850  -4.124   1.630  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.502  -4.242   2.214  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.545  -5.018   0.355  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.227  -3.822  -0.752  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.348  -3.624   1.097  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.891  -4.090  -1.708  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.766  -5.205  -0.357  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.444  -4.059  -0.539  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.819   2.025   2.111  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.844   1.260   3.715  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.610   0.365   2.402  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.416   1.898   3.763  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.620   0.848   3.023  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.752   2.173   2.040  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.967  -0.366   4.394  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.685  -1.703   3.172  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.697  -0.740   3.918  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.197  -1.852  -0.070  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.393  -3.204   0.933  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.804  -3.703  -0.725  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.285  -2.733  -0.399  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.077  -0.965  -2.094  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.756  -0.143  -4.366  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.445   0.212  -5.236  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.542  -0.254  -3.837  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.802  -1.096  -1.540  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.948   2.164   2.641  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.563   1.828   4.857  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   61   62                                             
CONECT    6    5    7   53   63                                             
CONECT    7    6    8   64                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45   65                                             
CONECT   11   10   12   66                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   41   67                                             
CONECT   15   14   16   68                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   69   70                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   71   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   26   21   77                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   78                                                  
CONECT   29   28   30   33   79                                             
CONECT   30   29   31   32   80                                             
CONECT   31   30   81   82   83                                             
CONECT   32   30   84   85   86                                             
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   87                                                  
CONECT   36   35   37   16   88                                             
CONECT   37   36   38   39   40                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   92   93   94                                             
CONECT   40   37   95   96   97                                             
CONECT   41   14   42   43   44                                             
CONECT   42   41   98   99  100                                             
CONECT   43   41  101  102  103                                             
CONECT   44   41  104  105  106                                             
CONECT   45   10   46   47  107                                             
CONECT   46   45  108  109  110                                             
CONECT   47   45   48   52                                                  
CONECT   48   47   49  111                                                  
CONECT   49   48   50  112                                                  
CONECT   50   49   51  113                                                  
CONECT   51   50   52  114                                                  
CONECT   52   51   47  115                                                  
CONECT   53    6   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56  116                                                  
CONECT   56   55   57  117                                                  
CONECT   57   56   53                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  240    0
END

RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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 52115  1  0
 55116  1  0
 56117  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-2-{[(2S)-2-{[(3S,6S,14as)-6-tert-butyl-1,4-dihydroxy-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-N-[(1R)-3-methoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-3-phenylbutanimidate	Generator

Chemical Formula

C₄₁H₆₀N₈O₇S

Average Mass

809.0400 Da

Monoisotopic Mass

808.43057 Da

IUPAC Name

methyl (3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14aS)-6-tert-butyl-1,4,10-trioxo-3-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

Traditional Name

methyl (3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14aS)-6-tert-butyl-3-isopropyl-1,4,10-trioxo-2H,3H,5H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N\C1=N\CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)C1=CC=CC=C1)C1=NC=CS1

InChI Identifier

InChI=1S/C41H60N8O7S/c1-23(2)30-36(53)48-32(40(4,5)6)34(43-22-28(50)49-19-14-17-27(49)35(52)45-30)47-33(41(7,8)9)38(55)46-31(24(3)25-15-12-11-13-16-25)37(54)44-26(21-29(51)56-10)39-42-18-20-57-39/h11-13,15-16,18,20,23-24,26-27,30-33H,14,17,19,21-22H2,1-10H3,(H,43,47)(H,44,54)(H,45,52)(H,46,55)(H,48,53)/t24-,26+,27-,30-,31-,32+,33+/m0/s1

InChI Key

UVHKHTJWCYXSLC-PPZIYWBKSA-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 bottropensis	NPAtlas	12523827

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Valine or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acid ester
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
N-acyl-amine
Imidolactam
Methyl ester
Azole
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Pyrrolidine
Lactam
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Amidine
Azacycle
Carboxylic acid amidine
Organoheterocyclic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.4	ALOGPS
logP	2.8	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	5.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	200.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	213.25 m³·mol⁻¹	ChemAxon
Polarizability	87.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019236

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58826976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71193990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bottromycin B2 (NP0004487)

MOL for NP0004487 (Bottromycin B2)

3D MOL for NP0004487 (Bottromycin B2)

3D SDF for NP0004487 (Bottromycin B2)

3D-SDF for NP0004487 (Bottromycin B2)

PDB for NP0004487 (Bottromycin B2)

3D PDB for NP0004487 (Bottromycin B2)

SMILES for NP0004487 (Bottromycin B2)

INCHI for NP0004487 (Bottromycin B2)

Structure for NP0004487 (Bottromycin B2)

3D Structure for NP0004487 (Bottromycin B2)