NP-MRD: Showing NP-Card for Precolibactin C (NP0014245)

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Record Information

Version

2.0

Created at

2021-01-05 23:28:19 UTC

Updated at

2021-07-15 17:16:46 UTC

NP-MRD ID

NP0014245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Precolibactin C

Provided By

NPAtlas

Description

Precolibactin C is found in Escherichia coli. Based on a literature review very few articles have been published on 2'-((4'-((S)-3-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)-[2,4'-bithiazole]-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

108112  0  0  0  0            999 V2000
   13.1837    4.4130   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7082    3.3940    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5329    2.6414    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0340    1.6069    1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8605    0.8315    0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7215    1.7574    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5338    0.9596   -0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9475    0.2394   -1.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9132   -0.4777   -2.2310 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0920   -1.5426   -1.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0724   -1.2096   -0.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3755   -2.5108   -0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2881   -2.1454    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2275   -1.3418    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2518   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.6559    0.9834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.1241    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715    1.5984    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5492    2.0865    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    3.4568    2.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.3425    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -0.3005    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.5359    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.4582   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.8918    0.5397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5961   -0.2501   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -2.4036    0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6362   -3.1439    1.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9782   -3.0553    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594   -3.7401   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -3.7020   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363   -3.0222   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1935   -2.3866    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228   -1.7618    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -2.3916    1.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772   -1.7577    2.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7312   -0.2560    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5963    0.5881    1.8493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878    1.8604    1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3292    2.8384    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2505    4.1505    1.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1663    4.8506    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1377    6.3194    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057    6.9337    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1143    7.0516   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2027    4.1569    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7711    2.5395    0.4377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    2.2910    2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    0.8059    3.0514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063   -4.4582   -2.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5959   -5.2335   -2.9456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1703   -3.9823   -3.6836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1111   -5.0330   -2.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -4.5736   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -4.8471   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3869    4.6237   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802    5.3249    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0772    4.0772   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190    2.6316    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314    3.8955    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    2.1246   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7556    3.3953    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.0362    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    0.8652    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240    0.3204   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    0.0680    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    2.5405   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414    2.1438    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    1.6638   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.2178    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154    0.9040   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -0.5428   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.3231   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398   -0.8824   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -2.1062   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -2.3206   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.8131    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.5198   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -3.1411    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -3.0602   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -3.0612    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.5124    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.7235    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.0857   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.7896   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    2.1432   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.9198    2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    3.9717    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.2897   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.5139    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -0.9286   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    0.0584   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387    0.7190    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -2.6841   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.6464    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -3.0348    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -4.2600    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4083   -3.0266   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8558   -1.9604    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -2.1230    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0072    7.4929   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0710    4.5698   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    3.3347    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5147   -5.2468   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3671   -6.2233   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8559   -3.1213   -3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -4.1436   -4.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -5.7004   -3.3075 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  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 31 50  1  0  0  0  0
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  1 56  1  0  0  0  0
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 52106  1  0  0  0  0
 52107  1  0  0  0  0
 53108  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   13.1837    4.4130   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7082    3.3940    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329    2.6414    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340    1.6069    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.8315    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    1.7574    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    0.9596   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475    0.2394   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.4777   -2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   -1.5426   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.2096   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.5108   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -2.1454    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.3418    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2518   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.6559    0.9834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.1241    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715    1.5984    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    2.0865    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    3.4568    2.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.3425    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -0.3005    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.5359    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.4582   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.8918    0.5397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5961   -0.2501   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -2.4036    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -3.1439    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -3.0553    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594   -3.7401   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -3.7020   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363   -3.0222   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1935   -2.3866    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107013D          

108112  0  0  0  0            999 V2000
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 53108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])SC(=N1)C1=C([H])SC(=N1)C([H])([H])N1C(=O)C([H])=C2C(C(=O)N([H])C22C([H])([H])C2([H])[H])=C1C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)/t24-,26+/m0/s1

> <INCHI_KEY>
KPISWKUSQUAIIS-AZGAKELHSA-N

> <FORMULA>
C39H53N7O7S2

> <MOLECULAR_WEIGHT>
796.02

> <EXACT_MASS>
795.344789423

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
87.31938702841839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({4'-[(3S)-3-[(2R)-3-carbamoyl-2-tetradecanamidopropanamido]butyl]-3',6'-dioxo-2',3',5',6'-tetrahydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.8851878244109206

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.118933230262524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2630515805166747

> <JCHEM_PKA_STRONGEST_BASIC>
1.3227158563859336

> <JCHEM_POLAR_SURFACE_AREA>
213.77999999999997

> <JCHEM_REFRACTIVITY>
219.3123

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{4'-[(3S)-3-[(2R)-3-carbamoyl-2-tetradecanamidopropanamido]butyl]-3',6'-dioxo-2'H-spiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-ylmethyl}-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   13.1837    4.4130   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7082    3.3940    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329    2.6414    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340    1.6069    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7215    1.7574    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0920   -1.5426   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.2096   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.5108   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -2.1454    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.3418    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2057    6.9337    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2027    4.1569    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7711    2.5395    0.4377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    2.2910    2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    0.8059    3.0514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063   -4.4582   -2.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5959   -5.2335   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -3.9823   -3.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111   -5.0330   -2.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -4.5736   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -4.8471   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4802    5.3249    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0772    4.0772   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190    2.6316    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314    3.8955    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    2.1246   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7556    3.3953    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.0362    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    0.8652    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240    0.3204   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    0.0680    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    2.5405   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414    2.1438    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5154    0.9040   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1039   -2.1230    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0072    7.4929   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0710    4.5698   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    3.3347    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5147   -5.2468   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3671   -6.2233   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8559   -3.1213   -3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -4.1436   -4.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -5.7004   -3.3075 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  2  0
 46 47  1  0
 39 48  2  0
 48 49  1  0
 31 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  6
 53 54  1  0
 54 55  2  0
 35 29  1  0
 49 37  1  0
 52 50  1  0
 54 30  1  0
 47 40  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 12 80  1  0
 13 81  1  0
 13 82  1  0
 16 83  1  0
 17 84  1  6
 18 85  1  0
 18 86  1  0
 20 87  1  0
 20 88  1  0
 24 89  1  0
 25 90  1  1
 26 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 32 98  1  0
 36 99  1  0
 36100  1  0
 45101  1  0
 46102  1  0
 48103  1  0
 51104  1  0
 51105  1  0
 52106  1  0
 52107  1  0
 53108  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.184   4.413  -0.127  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.708   3.394   0.880  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.533   2.641   0.272  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.034   1.607   1.271  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.861   0.832   0.667  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.722   1.757   0.323  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.534   0.960  -0.264  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.947   0.239  -1.471  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.913  -0.478  -2.231  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.092  -1.543  -1.644  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.072  -1.210  -0.610  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.375  -2.511  -0.168  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.288  -2.145   0.829  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.228  -1.342   0.210  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.162  -1.252  -1.037  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.261  -0.656   0.983  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.202   0.124   0.333  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.472   1.598   0.481  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.549   2.087   1.850  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.840   3.457   2.076  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.370   1.343   2.831  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.134  -0.301   0.787  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.256  -0.536   2.033  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.241  -0.458  -0.055  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.527  -0.892   0.540  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.596  -0.250  -0.237  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.514  -2.404   0.557  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.636  -3.144   1.106  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.978  -3.055   0.550  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.159  -3.740  -0.675  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.416  -3.702  -1.230  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.436  -3.022  -0.597  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.194  -2.387   0.583  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.123  -1.762   1.171  0.00  0.00           O+0
HETATM   35  N   UNK     0      -6.951  -2.392   1.183  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.877  -1.758   2.469  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.731  -0.256   2.410  0.00  0.00           C+0
HETATM   38  N   UNK     0      -7.596   0.588   1.849  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.388   1.860   1.908  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.329   2.838   1.293  0.00  0.00           C+0
HETATM   41  N   UNK     0      -8.251   4.151   1.273  0.00  0.00           N+0
HETATM   42  C   UNK     0      -9.166   4.851   0.683  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.138   6.319   0.634  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.206   6.934   1.184  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.114   7.052  -0.008  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.203   4.157   0.093  0.00  0.00           C+0
HETATM   47  S   UNK     0      -9.771   2.539   0.438  0.00  0.00           S+0
HETATM   48  C   UNK     0      -6.257   2.291   2.561  0.00  0.00           C+0
HETATM   49  S   UNK     0      -5.567   0.806   3.051  0.00  0.00           S+0
HETATM   50  C   UNK     0      -7.406  -4.458  -2.509  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.596  -5.234  -2.946  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.170  -3.982  -3.684  0.00  0.00           C+0
HETATM   53  N   UNK     0      -6.111  -5.033  -2.594  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.291  -4.574  -1.501  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.090  -4.847  -1.315  0.00  0.00           O+0
HETATM   56  H   UNK     0      12.387   4.624  -0.855  0.00  0.00           H+0
HETATM   57  H   UNK     0      13.480   5.325   0.438  0.00  0.00           H+0
HETATM   58  H   UNK     0      14.077   4.077  -0.699  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.519   2.632   1.049  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.431   3.896   1.830  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.918   2.125  -0.631  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.756   3.395   0.020  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.724   2.036   2.219  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.872   0.865   1.376  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.224   0.320  -0.274  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.549   0.068   1.394  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.961   2.541  -0.385  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.341   2.144   1.300  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.717   1.664  -0.410  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.274   0.218   0.557  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.515   0.904  -2.196  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.728  -0.543  -1.141  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.182   0.323  -2.651  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.440  -0.882  -3.181  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.535  -2.106  -2.469  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.793  -2.321  -1.202  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.507  -0.813   0.302  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.283  -0.520  -0.992  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.112  -3.141   0.356  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.969  -3.060  -1.023  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.923  -3.061   1.317  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.779  -1.512   1.615  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.329  -0.724   2.022  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.280  -0.086  -0.756  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.434   1.790  -0.074  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.309   2.143  -0.123  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.426   3.920   2.912  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.465   3.972   1.399  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.214  -0.290  -1.067  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.475  -0.514   1.576  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.417  -0.929  -0.528  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.164   0.058  -1.250  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.939   0.719   0.180  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.122  -2.684  -0.445  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.611  -2.646   1.232  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.620  -3.035   2.227  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.355  -4.260   1.007  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.408  -3.027  -1.079  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.856  -1.960   2.995  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.104  -2.123   3.132  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.007   7.493  -0.920  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.071   4.570  -0.452  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.923   3.335   2.704  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.515  -5.247  -2.355  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.367  -6.223  -3.409  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.856  -3.121  -3.563  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.812  -4.144  -4.701  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.715  -5.700  -3.308  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   71   72                                             
CONECT    9    8   10   73   74                                             
CONECT   10    9   11   75   76                                             
CONECT   11   10   12   77   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   83                                                  
CONECT   17   16   18   22   84                                             
CONECT   18   17   19   85   86                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   87   88                                                  
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   89                                                  
CONECT   25   24   26   27   90                                             
CONECT   26   25   91   92   93                                             
CONECT   27   25   28   94   95                                             
CONECT   28   27   29   96   97                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31   54                                                  
CONECT   31   30   32   50                                                  
CONECT   32   31   33   98                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   29                                                  
CONECT   36   35   37   99  100                                             
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43  101                                                       
CONECT   46   42   47  102                                                  
CONECT   47   46   40                                                       
CONECT   48   39   49  103                                                  
CONECT   49   48   37                                                       
CONECT   50   31   51   53   52                                             
CONECT   51   50   52  104  105                                             
CONECT   52   51   50  106  107                                             
CONECT   53   50   54  108                                                  
CONECT   54   53   55   30                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   32                                                            
CONECT   99   36                                                            
CONECT  100   36                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   48                                                            
CONECT  104   51                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   52                                                            
CONECT  108   53                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   13.1837    4.4130   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7082    3.3940    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329    2.6414    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340    1.6069    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.8315    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    1.7574    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    0.9596   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475    0.2394   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.4777   -2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   -1.5426   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.2096   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.5108   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -2.1454    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.3418    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2518   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.6559    0.9834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.1241    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715    1.5984    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    2.0865    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    3.4568    2.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.3425    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2'-((4'-((S)-3-((R)-4-Amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)-[2,4'-bithiazole]-4-carboxylate	Generator
2-[2-({3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxo-5',6'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate	Generator

Chemical Formula

C₃₉H₅₃N₇O₇S₂

Average Mass

796.0200 Da

Monoisotopic Mass

795.34479 Da

IUPAC Name

2-[2-({4'-[(3S)-3-[(2R)-3-carbamoyl-2-tetradecanamidopropanamido]butyl]-3',6'-dioxo-2',3',5',6'-tetrahydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

Traditional Name

2-(2-{4'-[(3S)-3-[(2R)-3-carbamoyl-2-tetradecanamidopropanamido]butyl]-3',6'-dioxo-2'H-spiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-ylmethyl}-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC1=C2C(=O)NC3(CC3)C2=CC(=O)N1CC1=NC(=CS1)C1=NC(=CS1)C(O)=O

InChI Identifier

InChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)/t24-,26+/m0/s1

InChI Key

KPISWKUSQUAIIS-AZGAKELHSA-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
Escherichia coli	NPAtlas	26052818

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	4.2	ALOGPS
logP	3.89	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	1.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	213.78 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	219.31 m³·mol⁻¹	ChemAxon
Polarizability	87.32 Å³	ChemAxon
Number of Rings	5	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

NPA006156

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58178400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121232610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Precolibactin C (NP0014245)

MOL for NP0014245 (Precolibactin C)

3D MOL for NP0014245 (Precolibactin C)

3D SDF for NP0014245 (Precolibactin C)

3D-SDF for NP0014245 (Precolibactin C)

PDB for NP0014245 (Precolibactin C)

3D PDB for NP0014245 (Precolibactin C)

SMILES for NP0014245 (Precolibactin C)

INCHI for NP0014245 (Precolibactin C)

Structure for NP0014245 (Precolibactin C)

3D Structure for NP0014245 (Precolibactin C)