Np mrd loader

Showing NP-Card for Incarnatapeptin B (NP0021072)

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Record Information
Version2.0
Created at2021-01-06 06:22:03 UTC
Updated at2021-07-15 17:35:23 UTC
NP-MRD IDNP0021072
Secondary Accession NumbersNone
Natural Product Identification
Common NameIncarnatapeptin B
Provided ByNPAtlasNPAtlas Logo
Description Incarnatapeptin B is found in Streptomyces sp. Incarnatapeptin B was first documented in 2020 (PMID: 32283033).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021072 (Incarnatapeptin B)


  Mrv1652307042107573D          

124129  0  0  0  0            999 V2000
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    1.3888    3.5908   -4.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2211    2.1004   -0.5085 N   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021072 (Incarnatapeptin B)

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
    1.2775    2.0109    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.8134    1.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7224    3.1144    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    0.6730    0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4660    0.8525   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.7206   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    1.8277   -2.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6573   -1.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3597    3.8797   -2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3888    3.5908   -4.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    4.4793   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    2.0728   -2.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    2.2814   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.8643   -2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.9204   -0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021072 (Incarnatapeptin B)


  Mrv1652307042107573D          

124129  0  0  0  0            999 V2000
    1.2775    2.0109    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.8134    1.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7224    3.1144    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    0.6730    0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4660    0.8525   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.7206   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    1.8277   -2.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6573   -1.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3597    3.8797   -2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3888    3.5908   -4.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    4.4793   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    2.0728   -2.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    2.2814   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.8643   -2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.9204   -0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7752    3.0844    0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0249    3.8908    0.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1494    2.8747    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2211    2.1004   -0.5085 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1129    1.3075   -0.7608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0210   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -0.2641   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.2422   -0.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6916   -2.3368   -0.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6727   -2.0467    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0465   -1.6162    1.7818 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1451   -0.5087    1.5203 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1216   -1.0705    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -1.3639    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.4285    1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -2.5226    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7122   -3.7944    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -2.3561    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -1.5556   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -2.8686    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -3.0301   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.2477    1.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3511   -3.7024    2.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7112   -4.4533    3.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0786   -4.3838    2.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4848   -3.1120    2.2676 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3870   -2.4065    1.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.0297    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.3547    2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.1415    0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6994    0.6694    0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.1223   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -1.1020   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.9684   -0.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6193    1.0971    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    2.2808   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    0.3530   -0.7887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2272    0.0277   -2.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3639   -0.9775   -2.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4479   -0.6733   -1.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5300    0.8374   -1.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8522    1.1918   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4581    1.1868   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9474   -1.1647   -0.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1310   -2.6391   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -0.8536   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.3531    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    1.7174    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    3.0371    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    1.5208    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    3.8953    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    3.1681   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    3.5239    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -0.0632    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    3.1179   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    4.6727   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.0012   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    3.1690   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    4.5815   -4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    5.4782   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    1.4497   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    1.1715   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    3.7965   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    2.7961    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    4.5896    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.3927   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086    3.3579    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    2.3099    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    1.6708   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -1.4581   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -3.3433   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -2.2172   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158   -3.0165    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492   -1.3519    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -2.4990    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -1.2441    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -0.0809    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.8069    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -4.6728    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -3.7014   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -3.8775    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.1158   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -4.2300    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.4502    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.8484    3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -4.1493    4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -5.5560    3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -4.6037    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -5.2448    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -3.3272    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.7906   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5962    0.0795    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0071   -1.9969   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3915   -1.1639   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4050    1.2682   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6800    1.2555   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4689   -0.6375    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618   -2.9561    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067   -3.2414   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]23O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(O3)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]1([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H63N9O13/c1-19(2)30-29(44-37(56)38(7,57)39-15-14-24(22(5)60-39)23(6)61-39)35(54)47-27(13-10-18-42-47)34(53)48(58)20(3)32(51)46-26(12-9-17-41-46)33(52)45-25(11-8-16-40-45)31(50)43-28(21(4)49)36(55)59-30/h19-30,40-42,49,57-58H,8-18H2,1-7H3,(H,43,50)(H,44,56)/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,38+,39-/m0/s1

> <INCHI_KEY>
PPOCPQTXIGARKU-JSDKRTFSSA-N

> <FORMULA>
C39H63N9O13

> <MOLECULAR_WEIGHT>
865.983

> <EXACT_MASS>
865.454533125

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.32051260051344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxy-N-[(3R,10S,13R,20S,24S,27S)-11-hydroxy-24-[(1R)-1-hydroxyethyl]-10-methyl-2,9,12,19,23,26-hexaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]propanamide

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.9888244380000004

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.013051276222448

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6681535773642

> <JCHEM_PKA_STRONGEST_BASIC>
4.458289112951707

> <JCHEM_POLAR_SURFACE_AREA>
280.98

> <JCHEM_REFRACTIVITY>
242.65630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxy-N-[(3R,10S,13R,20S,24S,27S)-11-hydroxy-24-[(1R)-1-hydroxyethyl]-21-isopropyl-10-methyl-2,9,12,19,23,26-hexaoxo-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021072 (Incarnatapeptin B)

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
    1.2775    2.0109    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.8134    1.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7224    3.1144    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    0.6730    0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4660    0.8525   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.7206   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    1.8277   -2.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6573   -1.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3597    3.8797   -2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3888    3.5908   -4.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    4.4793   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    2.0728   -2.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    2.2814   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.8643   -2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.9204   -0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7752    3.0844    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    3.8908    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    2.8747    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    2.1004   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    1.3075   -0.7608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0210   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -0.2641   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.2422   -0.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6916   -2.3368   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -2.0467    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465   -1.6162    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -0.5087    1.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.0705    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -1.3639    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.4285    1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -2.5226    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7122   -3.7944    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -2.3561    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -1.5556   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021072 (Incarnatapeptin B)

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       1.278   2.011   1.737  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189   1.813   1.325  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.722   3.114   0.830  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.222   0.673   0.346  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.466   0.853  -0.829  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.606   1.721  -1.821  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.205   1.828  -2.789  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.750   2.657  -1.879  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.360   3.880  -2.733  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.389   3.591  -4.199  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.208   4.479  -2.305  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.954   2.073  -2.434  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.242   2.281  -1.938  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.076   2.864  -2.727  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.798   1.920  -0.610  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.775   3.084   0.309  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.025   3.891   0.430  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.149   2.875   0.689  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.221   2.100  -0.508  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.113   1.308  -0.761  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.338  -0.021  -1.158  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.244  -0.264  -2.038  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.626  -1.242  -0.668  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.692  -2.337  -0.601  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.673  -2.047   0.475  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.046  -1.616   1.782  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.145  -0.509   1.520  0.00  0.00           N+0
HETATM   28  N   UNK     0       5.122  -1.071   0.678  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.860  -1.364   1.185  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.373  -0.429   1.936  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.982  -2.523   1.036  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.712  -3.794   0.576  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.872  -2.356   0.140  0.00  0.00           N+0
HETATM   34  O   UNK     0       2.224  -1.556  -0.956  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.570  -2.869   0.212  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.056  -3.030  -0.967  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.304  -3.248   1.291  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.351  -3.702   2.579  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.711  -4.453   3.358  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.079  -4.384   2.775  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.485  -3.112   2.268  0.00  0.00           N+0
HETATM   42  N   UNK     0      -1.387  -2.406   1.652  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.593  -1.030   1.556  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.934  -0.355   2.598  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.470  -0.142   0.328  0.00  0.00           C+0
HETATM   46  N   UNK     0      -2.699   0.669   0.252  0.00  0.00           N+0
HETATM   47  C   UNK     0      -3.973   0.122  -0.035  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.076  -1.102  -0.218  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.180   0.968  -0.116  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.619   1.097   1.388  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.869   2.281  -0.472  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.331   0.353  -0.789  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.227   0.028  -2.236  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.364  -0.978  -2.521  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.448  -0.673  -1.488  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.530   0.837  -1.354  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.852   1.192  -0.700  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.458   1.187  -0.523  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.947  -1.165  -0.135  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.131  -2.639  -0.002  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.609  -0.854  -0.081  0.00  0.00           O+0
HETATM   62  H   UNK     0       1.436   1.353   2.652  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.972   1.717   0.951  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.347   3.037   2.113  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.732   1.521   2.230  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.082   3.895   0.991  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.964   3.168  -0.221  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.580   3.524   1.416  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.512  -0.063   0.906  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.919   3.118  -0.870  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.174   4.673  -2.576  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.293   3.001  -4.468  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.447   3.169  -4.542  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.564   4.582  -4.719  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.269   5.478  -2.284  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.787   1.450  -3.302  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.087   1.172  -0.161  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.977   3.797  -0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.483   2.796   1.355  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.907   4.590   1.265  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.313   4.393  -0.537  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.109   3.358   0.873  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.853   2.310   1.592  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.139   1.671  -0.590  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.870  -1.458  -1.428  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.292  -3.343  -0.625  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.254  -2.217  -1.580  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.216  -3.017   0.689  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.449  -1.352   0.128  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.532  -2.499   2.221  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.838  -1.244   2.436  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.755  -0.081   2.357  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.673  -2.807   2.090  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.083  -4.673   0.819  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.925  -3.701  -0.507  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.702  -3.878   1.095  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.370  -2.116  -1.752  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.809  -4.230   0.939  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.147  -4.450   2.390  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.620  -2.848   3.204  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.701  -4.149   4.452  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.465  -5.556   3.425  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.785  -4.604   3.634  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.284  -5.245   2.073  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.147  -3.327   1.462  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.488  -0.791  -0.569  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.675   1.696   0.408  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.955   1.777   1.919  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.596   0.080   1.831  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.675   1.433   1.421  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.237   2.535  -1.351  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.442   0.901  -2.874  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.239  -0.423  -2.435  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.795  -0.830  -3.519  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.007  -1.997  -2.306  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.392  -1.164  -1.699  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.405   1.268  -2.355  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.680   1.256  -1.420  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.715   2.139  -0.129  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.110   0.421   0.053  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.469  -0.638   0.696  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.162  -2.956   1.073  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.407  -3.241  -0.583  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.160  -2.862  -0.411  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   45   69                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   70                                             
CONECT    9    8   10   11   71                                             
CONECT   10    9   72   73   74                                             
CONECT   11    9   75                                                       
CONECT   12    8   13   76                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   77                                             
CONECT   16   15   17   78   79                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   84                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28   85                                             
CONECT   24   23   25   86   87                                             
CONECT   25   24   26   88   89                                             
CONECT   26   25   27   90   91                                             
CONECT   27   26   28   92                                                  
CONECT   28   27   29   23                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   93                                             
CONECT   32   31   94   95   96                                             
CONECT   33   31   34   35                                                  
CONECT   34   33   97                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40  101  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40   42  105                                                  
CONECT   42   41   43   37                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46    4  106                                             
CONECT   46   45   47  107                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49  108  109  110                                             
CONECT   51   49  111                                                       
CONECT   52   49   53   58   61                                             
CONECT   53   52   54  112  113                                             
CONECT   54   53   55  114  115                                             
CONECT   55   54   56   59  116                                             
CONECT   56   55   57   58  117                                             
CONECT   57   56  118  119  120                                             
CONECT   58   56   52                                                       
CONECT   59   55   60   61  121                                             
CONECT   60   59  122  123  124                                             
CONECT   61   59   52                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   60                                                            
CONECT  124   60                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  258    0
END
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3D PDB for NP0021072 (Incarnatapeptin B)

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SMILES for NP0021072 (Incarnatapeptin B)
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]23O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(O3)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]1([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0021072 (Incarnatapeptin B)
InChI=1S/C39H63N9O13/c1-19(2)30-29(44-37(56)38(7,57)39-15-14-24(22(5)60-39)23(6)61-39)35(54)47-27(13-10-18-42-47)34(53)48(58)20(3)32(51)46-26(12-9-17-41-46)33(52)45-25(11-8-16-40-45)31(50)43-28(21(4)49)36(55)59-30/h19-30,40-42,49,57-58H,8-18H2,1-7H3,(H,43,50)(H,44,56)/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,38+,39-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC39H63N9O13
Average Mass865.9830 Da
Monoisotopic Mass865.45453 Da
IUPAC Name(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxy-N-[(3R,10S,13R,20S,24S,27S)-11-hydroxy-24-[(1R)-1-hydroxyethyl]-10-methyl-2,9,12,19,23,26-hexaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]propanamide
Traditional Name(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxy-N-[(3R,10S,13R,20S,24S,27S)-11-hydroxy-24-[(1R)-1-hydroxyethyl]-21-isopropyl-10-methyl-2,9,12,19,23,26-hexaoxo-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]propanamide
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@@](C)(O)C12CCC([C@@H](C)O1)[C@@H](C)O2)[C@@H](C)O
InChI Identifier
InChI=1S/C39H63N9O13/c1-19(2)30-29(44-37(56)38(7,57)39-15-14-24(22(5)60-39)23(6)61-39)35(54)47-27(13-10-18-42-47)34(53)48(58)20(3)32(51)46-26(12-9-17-41-46)33(52)45-25(11-8-16-40-45)31(50)43-28(21(4)49)36(55)59-30/h19-30,40-42,49,57-58H,8-18H2,1-7H3,(H,43,50)(H,44,56)/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29-,30-,38+,39?/m0/s1
InChI KeyPPOCPQTXIGARKU-JSDKRTFSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.81ALOGPS
logP-2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.67ChemAxon
pKa (Strongest Basic)4.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area280.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity242.66 m³·mol⁻¹ChemAxon
Polarizability88.32 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Morgan KD, Williams DE, Patrick BO, Remigy M, Banuelos CA, Sadar MD, Ryan KS, Andersen RJ: Incarnatapeptins A and B, Nonribosomal Peptides Discovered Using Genome Mining and (1)H/(15)N HSQC-TOCSY. Org Lett. 2020 Jun 5;22(11):4053-4057. doi: 10.1021/acs.orglett.0c00818. Epub 2020 Apr 13. [PubMed:32283033  ]