NP-MRD: Showing NP-Card for PF1163B (NP0003199)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:48 UTC

Updated at

2021-07-15 16:45:46 UTC

NP-MRD ID

NP0003199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PF1163B

Provided By

NPAtlas

Description

PF 1163B belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. PF 1163B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. PF1163B is found in Penicillium PF1163(FERMP-15473), Penicillium sp. and Penicillium sp. PF1163B. It was first documented in 1999 (PMID: 10695680). Based on a literature review a small amount of articles have been published on PF 1163B (PMID: 10724005) (PMID: 10724006) (PMID: 14572246).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 76 77  0  0  0  0            999 V2000
   -6.4201    4.0218   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.8609   -0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6380    3.3004    0.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7717    2.1695    0.9490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8796    1.5913   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0170    0.4492    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6529    1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8128   -1.2553    0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2294   -2.3994   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3217   -2.8113   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.5717    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4335   -4.0644   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4277   -3.8661    0.8464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4404   -2.6379    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0797   -2.1580    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.9869    2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.9199    2.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.0268    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3878    1.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    0.7136    0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8361    0.6659   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.4607   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.4158   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.7587   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8144   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    2.0133   -1.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0708    1.7724   -1.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0137    1.3566   -2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.8884   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.8205   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.6886    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.6201    3.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.0083    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    4.5142   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    4.6798   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875    3.5749   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.3897   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    2.1134   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    4.1556    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    3.6959    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.5267    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.3943    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2670   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.3487   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.0444   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.4415    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.3188    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7201    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -0.5651   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.1205   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.8699   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -3.0829   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.6067   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -3.3359    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -4.3898   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -5.1019   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -3.4461   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.7836    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.6937    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.9973   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.9220    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0859    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.2276    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.8311    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.1312    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7802    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.0774   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3694   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.3036   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    2.4406   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    2.7542   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384    2.7170   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.9851   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    0.4272   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    2.7947   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    2.7268    0.2998 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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33  6  1  0  0  0  0
 30 21  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  6  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  1  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
   -6.4201    4.0218   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.8609   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    3.3004    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.1695    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    1.5913   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    0.4492    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6529    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -1.2553    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -2.3994   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3217   -2.8113   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.5717    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -4.0644   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -3.8661    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.6379    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.1580    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.9869    2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.9199    2.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.0268    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3878    1.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    0.7136    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.6659   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.4607   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.4158   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.7587   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8144   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    2.0133   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708    1.7724   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137    1.3566   -2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.8884   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.8205   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.6886    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.6201    3.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.0083    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    4.5142   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    4.6798   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875    3.5749   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.3897   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    2.1134   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    4.1556    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    3.6959    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.5267    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.3943    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2670   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.3487   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.0444   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.4415    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.3188    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7201    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -0.5651   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5003   -5.1019   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -3.4461   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.7836    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.6937    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.9973   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.9220    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0859    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.2276    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.8311    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.1312    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7802    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.0774   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3694   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.3036   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    2.4406   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    2.7542   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384    2.7170   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.9851   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    0.4272   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    2.7947   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    2.7268    0.2998 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 31 33  1  0
 33  6  1  0
 30 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  1
 20 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END


  Mrv1652307012117073D          

 76 77  0  0  0  0            999 V2000
   -6.4201    4.0218   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.8609   -0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6380    3.3004    0.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7717    2.1695    0.9490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8796    1.5913   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0170    0.4492    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6529    1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8128   -1.2553    0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2294   -2.3994   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3217   -2.8113   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.5717    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4335   -4.0644   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4277   -3.8661    0.8464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4404   -2.6379    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0797   -2.1580    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.9869    2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.9199    2.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.0268    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3878    1.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    0.7136    0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8361    0.6659   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.4607   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.4158   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.7587   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8144   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    2.0133   -1.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0708    1.7724   -1.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0137    1.3566   -2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.8884   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.8205   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.6886    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.6201    3.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.0083    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    4.5142   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    4.6798   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875    3.5749   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.3897   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    2.1134   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    4.1556    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    3.6959    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.5267    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.3943    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2670   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.3487   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.0444   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.4415    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.3188    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7201    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -0.5651   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.1205   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.8699   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -3.0829   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.6067   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -3.3359    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -4.3898   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -5.1019   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -3.4461   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.7836    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.6937    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.9973   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.9220    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0859    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.2276    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.8311    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.1312    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7802    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.0774   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3694   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.3036   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    2.4406   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    2.7542   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384    2.7170   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.9851   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    0.4272   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    2.7947   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    2.7268    0.2998 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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33  6  1  0  0  0  0
 30 21  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
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  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  6  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  1  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3/t21-,24-,25+/m1/s1

> <INCHI_KEY>
PCRJJAXIHTZHNU-SDUSCBPUSA-N

> <FORMULA>
C27H43NO5

> <MOLECULAR_WEIGHT>
461.643

> <EXACT_MASS>
461.314123489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.121075560328116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,10R,13R)-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.4279272999999995

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173101537666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2672079828083107

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
130.17609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,10R,13R)-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
   -6.4201    4.0218   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.8609   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    3.3004    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.1695    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    1.5913   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    0.4492    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6529    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -1.2553    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -2.3994   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3217   -2.8113   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.5717    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -4.0644   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -3.8661    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.6379    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.1580    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.9869    2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.9199    2.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.0268    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3878    1.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    0.7136    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.6659   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.4607   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.4158   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.7587   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8144   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    2.0133   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708    1.7724   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137    1.3566   -2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.8884   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.8205   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.6886    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.6201    3.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.0083    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2386    2.5267    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.3943    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2670   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.3487   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.0444   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.4415    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.3188    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7201    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -0.5651   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.1205   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.8699   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -3.0829   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.6067   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -3.3359    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -4.3898   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -5.1019   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -3.4461   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.7836    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.6937    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.9973   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.9220    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0859    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.2276    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.8311    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.1312    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7802    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.0774   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3694   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.3036   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    2.4406   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    2.7542   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384    2.7170   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.9851   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    0.4272   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    2.7947   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    2.7268    0.2998 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 31 33  1  0
 33  6  1  0
 30 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  1
 20 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.420   4.022  -1.137  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.549   2.861  -0.665  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.638   3.300   0.459  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.772   2.170   0.949  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.880   1.591  -0.095  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.017   0.449   0.475  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.899  -0.653   1.013  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.813  -1.255   0.025  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.229  -2.399  -0.779  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.322  -2.811  -1.769  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.818  -3.572   0.099  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.434  -4.064  -0.270  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.428  -3.866   0.846  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.440  -2.638   0.584  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.080  -2.158   1.812  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.086  -2.987   2.796  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.685  -0.920   2.060  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.961  -1.027   2.817  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   0.388   1.683  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.407   0.714   0.211  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.836   0.666  -0.176  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.473  -0.461  -0.641  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.827  -0.416  -0.984  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.541   0.759  -0.859  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.892   0.814  -1.198  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.640   2.013  -1.075  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.071   1.772  -1.514  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.014   1.357  -2.850  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.906   1.888  -0.393  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.578   1.821  -0.064  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.149   0.689   2.171  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.303   0.620   3.422  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.138   1.008   1.350  0.00  0.00           O+0
HETATM   34  H   UNK     0      -6.789   4.514  -0.215  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.818   4.680  -1.773  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.287   3.575  -1.656  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.024   2.390  -1.499  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.258   2.113  -0.239  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.992   4.156   0.155  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.259   3.696   1.298  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.239   2.527   1.847  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.494   1.394   1.342  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.452   1.267  -0.958  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.150   2.349  -0.438  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.494   0.044  -0.411  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.208  -1.442   1.393  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.482  -0.319   1.898  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.674  -1.720   0.598  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.292  -0.565  -0.688  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.362  -2.120  -1.380  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.608  -1.870  -2.288  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.207  -3.083  -1.136  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.000  -3.607  -2.437  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.905  -3.336   1.166  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.570  -4.390  -0.100  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.500  -5.102  -0.615  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.076  -3.446  -1.144  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.153  -4.784   0.944  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.985  -3.694   1.769  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.226  -2.997  -0.144  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.250  -1.922   0.099  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.139  -0.086   3.387  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.780  -1.228   2.130  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.893  -1.831   3.573  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.956   1.131   2.154  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.043   1.780   0.116  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.877   0.077  -0.481  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.918  -1.369  -0.739  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.344  -1.304  -1.354  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.587   2.441  -0.051  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.173   2.754  -1.782  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.638   2.717  -1.419  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.558   0.985  -0.939  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.655   0.427  -2.827  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.479   2.795  -0.302  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.108   2.727   0.300  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   33   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   48   49                                             
CONECT    9    8   10   11   50                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   54   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   62   63   64                                             
CONECT   19   17   20   31   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   20   22   30                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24   69                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   74                                                       
CONECT   29   24   30   75                                                  
CONECT   30   29   21   76                                                  
CONECT   31   19   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    6                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

RDKit          3D

76 77  0  0  0  0  0  0  0  0999 V2000
   -6.4201    4.0218   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.8609   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    3.3004    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.1695    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    1.5913   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    0.4492    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6529    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -1.2553    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -2.3994   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3217   -2.8113   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.5717    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -4.0644   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -3.8661    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.6379    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.1580    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.9869    2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.9199    2.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.0268    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3878    1.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    0.7136    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.6659   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.4607   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.4158   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.7587   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8144   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    2.0133   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708    1.7724   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137    1.3566   -2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.8884   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.8205   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.6886    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.6201    3.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.0083    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    4.5142   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    4.6798   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875    3.5749   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.3897   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    2.1134   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    4.1556    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    3.6959    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.5267    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.3943    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2670   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0004   -3.6067   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -3.3359    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5003   -5.1019   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1531   -4.7836    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.6937    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.9973   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.9220    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0859    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.2276    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.8311    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.1312    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7802    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.0774   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3694   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.3036   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    2.4406   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    2.7542   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5582    0.9851   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    0.4272   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    2.7947   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    2.7268    0.2998 H   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
(-)-PF 1163b	ChEBI

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(3S,10R,13R)-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione

Traditional Name

(3S,10R,13R)-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](CC2=CC=C(OCCO)C=C2)C(=O)O1

InChI Identifier

InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3/t21-,24-,25+/m1/s1

InChI Key

PCRJJAXIHTZHNU-SDUSCBPUSA-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
Penicillium PF1163(FERMP-15473)	Fungi	KNApSAcK
Penicillium sp.	NPAtlas	10724005
Penicillium sp. PF1163B	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:66741 )
macrolide antibiotic (CHEBI:66741 )
lactam (CHEBI:66741 )

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	5.65	ALOGPS
logP	5.43	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.18 m³·mol⁻¹	ChemAxon
Polarizability	54.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006039

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

428525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66741

Good Scents ID

Not Available

References

General References

Nose H, Seki A, Yaguchi T, Hosoya A, Sasaki T, Hoshiko S, Shomura T: PF1163A and B, new antifungal antibiotics produced by Penicillium sp. I. Taxonomy of producing strain, fermentation, isolation and biological activities. J Antibiot (Tokyo). 2000 Jan;53(1):33-7. doi: 10.7164/antibiotics.53.33. [PubMed:10724005 ]
Tatsuta K, Takano S, Ikeda Y, Nakano S, Miyazaki S: The total synthesis and absolute structure of antifungal antibiotics(-)-PF1163A and B. J Antibiot (Tokyo). 1999 Dec;52(12):1146-51. doi: 10.7164/antibiotics.52.1146. [PubMed:10695680 ]
Sasaki T, Nose H, Hosoya A, Yoshida S, Kawaguchi M, Watanabe T, Usui T, Ohtsuka Y, Shomura T, Takano S, Tatsuta K: PF1163A and B, new antifungal antibiotics produced by Penicillium sp. II. Physico-chemical properties and structure elucidation. J Antibiot (Tokyo). 2000 Jan;53(1):38-44. doi: 10.7164/antibiotics.53.38. [PubMed:10724006 ]
Bouazza F, Renoux B, Bachmann C, Gesson JP: Total synthesis and conformational analysis of the antifungal agent (-)-PF1163B. Org Lett. 2003 Oct 30;5(22):4049-52. doi: 10.1021/ol035309c. [PubMed:14572246 ]

Showing NP-Card for PF1163B (NP0003199)

MOL for NP0003199 (PF1163B)

3D MOL for NP0003199 (PF1163B)

3D SDF for NP0003199 (PF1163B)

3D-SDF for NP0003199 (PF1163B)

PDB for NP0003199 (PF1163B)

3D PDB for NP0003199 (PF1163B)

SMILES for NP0003199 (PF1163B)

INCHI for NP0003199 (PF1163B)

Structure for NP0003199 (PF1163B)

3D Structure for NP0003199 (PF1163B)