NP-MRD: Showing NP-Card for Neoatroviridin B (NP0004287)

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Record Information

Version

2.0

Created at

2020-12-09 01:47:46 UTC

Updated at

2024-09-03 04:18:25 UTC

NP-MRD ID

NP0004287

Natural Product DOI

https://doi.org/10.57994/1385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoatroviridin B

Provided By

NPAtlas

Description

2-{[1-Hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Neoatroviridin B is found in Trichoderma atroviride. Neoatroviridin B was first documented in 2023 (PMID: 38035942). Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

267267  0  0  0  0            999 V2000
    0.4476   -0.6066    2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.6371    2.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7032    0.4638    2.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8977    0.2480    4.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.6613    2.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    2.9076    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    3.9832    2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    2.9569    1.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2806    4.1036    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    3.9036    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.6743   -0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    4.8604   -0.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3037    5.4426    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    6.0132   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    4.2141   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    2.9931   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    2.4426    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    2.2576   -1.8693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3730    1.7600   -3.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7373    2.5480   -4.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3922    1.5774   -5.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    3.1309   -3.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.9859   -1.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6553    0.5141   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377    1.1346   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296   -0.8307   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6575   -0.4790    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486   -1.6954   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909   -1.3235   -1.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180   -0.9216   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7817   -0.1017   -0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4739   -1.3145   -2.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1074   -2.1119   -3.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1784   -1.2741   -4.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9296   -0.0630   -4.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2033    1.1317   -5.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1897   -0.1002   -4.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7709   -1.6082   -1.7387 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7588   -0.6039   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3641    0.5773   -1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1364   -0.7896   -1.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.8931   -1.6227   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3259   -1.4437    0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7902   -2.8281    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8273    0.5105   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6485    1.4931   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8494    1.4684    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4107    2.7868   -0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4763    2.8583   -1.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2015    4.1906   -1.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.2017    5.3228   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2143    4.1682   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9859    3.0159    1.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5074    1.9362    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4458    0.7880    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1225    1.8884    3.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.4824    2.6182    3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4296    0.5468    3.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4350   -0.2299    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0501    0.3833    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8226   -1.5940    3.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
  -19.8791   -2.0088    2.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5194   -3.2529    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2770   -4.1074    3.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5579   -3.6066    1.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.9431   -3.9678    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4371   -2.3852    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3394   -4.6986    1.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3913   -5.2568    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1806   -6.3742    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6245   -4.7862    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    0.1164    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.9102    1.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.1652    2.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -1.6484    2.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9638   -1.6302    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -3.0855    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.8352    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    0.1618    3.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896   -0.9657    2.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700   -2.0297    1.9339 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3643   -2.0078    2.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1993   -0.8684    3.7347 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3060    0.0584    2.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8976    0.6343    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    0.4742    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987    1.3648    1.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5982    1.8839    0.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6854    2.8148    0.6791 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3205    3.4812   -0.5038 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4106    4.4244    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0426    2.5283   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    0.5880   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781   -0.2069    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519    0.3068   -1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   -0.9341   -2.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7783   -0.8179   -3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -2.0466   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5744   -1.3809   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749   -0.6643   -2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314   -2.7605   -1.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   -3.3746   -1.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0086   -4.8358   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7915   -3.3500   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578   -2.6625   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5178   -1.6925   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2773   -3.1327   -0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1218   -2.4396    0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9787   -3.2907    1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1621   -4.2305    2.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0894   -5.0659    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5944   -5.9991    3.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -4.9365    2.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8963   -1.4797   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6466   -1.3860   -1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9138   -0.7003    0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6612    0.2499   -0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9236   -0.4800   -1.1826 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7196    0.1077   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6958    1.5263   -0.1629 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3465    2.7070   -0.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1156    3.9184    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8562    2.6008   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.1085    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.6492    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.0620    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.6423    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.4429    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.5912    4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.7155    4.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.8552    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    2.2779    2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    2.3521    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    2.2829    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    5.0559    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    5.5417    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    6.4697    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    4.7739    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    6.7691   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    6.5432   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    5.7438   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    4.7283   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    2.7756   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    1.0610   -3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.9382   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    3.3092   -4.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.7893   -5.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.1273   -5.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    2.1531   -6.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    2.8522   -4.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    4.2291   -3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    2.6333   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    0.5154   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4506   -1.2073    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0760    0.5433    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -0.5496    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891   -2.6395    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -1.2925    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -2.0947   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435   -2.0451   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -0.1978   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9926   -2.3460   -4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6554   -3.0634   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953   -0.8952   -3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887   -1.9205   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117513D          

267267  0  0  0  0            999 V2000
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   14.8807   -5.0176   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1999   -5.3650   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3010   -4.2882   -3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5696   -2.5653   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1716   -5.5913    4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6367   -7.0310    3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0259    0.3152   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4938   -0.5385   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6713   -1.5304   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6799   -0.1566   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1714    1.3312    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6203    1.8345    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9266    3.0226   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7793    4.7151   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4810    3.6185    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0480    4.1914    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2698    1.7797   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3191    3.5546   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2092    2.5971   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004287

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122)/t47-,49+,50+,51-,52+,53-,54-,55+,81-,82+/m1/s1

> <INCHI_KEY>
KHLMTTNTKUDZDO-UHFFFAOYSA-N

> <FORMULA>
C82H144N20O21

> <MOLECULAR_WEIGHT>
1746.173

> <EXACT_MASS>
1745.081491737

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
267

> <JCHEM_AVERAGE_POLARIZABILITY>
190.87699642119446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide

> <JCHEM_LOGP>
-3.8623992453333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.780118673023734

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.4048405238634

> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998

> <JCHEM_REFRACTIVITY>
449.5048000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

267267  0  0  0  0  0  0  0  0999 V2000
    0.4476   -0.6066    2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.6371    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.4638    2.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8977    0.2480    4.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.6613    2.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    2.9076    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    3.9832    2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    2.9569    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    4.1036    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    3.9036    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.6743   -0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    4.8604   -0.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3037    5.4426    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    6.0132   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    4.2141   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    2.9931   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    2.4426    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    2.2576   -1.8693 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.448  -0.607   2.896  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.766  -0.637   2.176  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.703   0.464   2.682  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.898   0.248   4.205  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.197   1.661   2.326  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.677   2.908   1.958  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.225   3.983   2.280  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.441   2.957   1.189  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.281   4.104   0.863  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.455   3.904   0.046  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.600   2.674  -0.329  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.454   4.860  -0.374  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.304   5.443   0.744  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.827   6.013  -1.117  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.423   4.214  -1.307  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.051   2.993  -1.002  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.809   2.443   0.139  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.966   2.258  -1.869  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.373   1.760  -3.140  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.737   2.548  -4.188  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.392   1.577  -5.382  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.367   3.131  -3.866  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.372   0.986  -1.152  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.655   0.514  -1.073  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.638   1.135  -1.539  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.030  -0.831  -0.426  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.657  -0.479   0.888  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.849  -1.695  -0.387  0.00  0.00           C+0
HETATM   29  N   UNK     0      -8.091  -1.323  -1.334  0.00  0.00           N+0
HETATM   30  C   UNK     0      -9.418  -0.922  -1.321  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.782  -0.102  -0.403  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.474  -1.315  -2.245  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.107  -2.112  -3.443  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.178  -1.274  -4.313  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.930  -0.063  -4.772  0.00  0.00           C+0
HETATM   36  N   UNK     0      -9.203   1.132  -5.066  0.00  0.00           N+0
HETATM   37  O   UNK     0     -11.190  -0.100  -4.907  0.00  0.00           O+0
HETATM   38  N   UNK     0     -11.771  -1.608  -1.739  0.00  0.00           N+0
HETATM   39  C   UNK     0     -12.759  -0.604  -1.513  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.364   0.577  -1.754  0.00  0.00           O+0
HETATM   41  C   UNK     0     -14.136  -0.790  -1.073  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.893  -1.623  -2.098  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.326  -1.444   0.264  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.790  -2.828   0.406  0.00  0.00           C+0
HETATM   45  N   UNK     0     -14.827   0.510  -0.987  0.00  0.00           N+0
HETATM   46  C   UNK     0     -14.649   1.493  -0.056  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.849   1.468   0.960  0.00  0.00           O+0
HETATM   48  C   UNK     0     -15.411   2.787  -0.093  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.476   2.858  -1.110  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.201   4.191  -1.099  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.202   5.323  -1.361  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.214   4.168  -2.205  0.00  0.00           C+0
HETATM   53  N   UNK     0     -15.986   3.016   1.251  0.00  0.00           N+0
HETATM   54  C   UNK     0     -16.507   1.936   1.964  0.00  0.00           C+0
HETATM   55  O   UNK     0     -16.446   0.788   1.377  0.00  0.00           O+0
HETATM   56  C   UNK     0     -17.122   1.888   3.305  0.00  0.00           C+0
HETATM   57  C   UNK     0     -18.482   2.618   3.251  0.00  0.00           C+0
HETATM   58  N   UNK     0     -17.430   0.547   3.673  0.00  0.00           N+0
HETATM   59  C   UNK     0     -18.435  -0.230   3.044  0.00  0.00           C+0
HETATM   60  O   UNK     0     -19.050   0.383   2.106  0.00  0.00           O+0
HETATM   61  C   UNK     0     -18.823  -1.594   3.334  0.00  0.00           C+0
HETATM   62  N   UNK     0     -19.879  -2.009   2.405  0.00  0.00           N+0
HETATM   63  C   UNK     0     -20.519  -3.253   2.481  0.00  0.00           C+0
HETATM   64  O   UNK     0     -20.277  -4.107   3.366  0.00  0.00           O+0
HETATM   65  C   UNK     0     -21.558  -3.607   1.470  0.00  0.00           C+0
HETATM   66  C   UNK     0     -20.943  -3.968   0.133  0.00  0.00           C+0
HETATM   67  C   UNK     0     -22.437  -2.385   1.251  0.00  0.00           C+0
HETATM   68  N   UNK     0     -22.339  -4.699   1.953  0.00  0.00           N+0
HETATM   69  C   UNK     0     -23.391  -5.257   1.193  0.00  0.00           C+0
HETATM   70  C   UNK     0     -24.181  -6.374   1.772  0.00  0.00           C+0
HETATM   71  O   UNK     0     -23.625  -4.786   0.052  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.054   0.116   2.133  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.712   0.910   1.435  0.00  0.00           O+0
HETATM   74  N   UNK     0       4.559  -1.165   2.455  0.00  0.00           N+0
HETATM   75  C   UNK     0       5.879  -1.648   2.018  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.964  -1.630   0.483  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.949  -3.086   2.421  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.925  -0.835   2.614  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.517   0.162   3.339  0.00  0.00           O+0
HETATM   80  N   UNK     0       8.290  -0.966   2.510  0.00  0.00           N+0
HETATM   81  C   UNK     0       9.070  -2.030   1.934  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.364  -2.008   2.718  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.199  -0.868   3.735  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.306   0.058   2.927  0.00  0.00           C+0
HETATM   85  C   UNK     0       9.898   0.634   1.739  0.00  0.00           C+0
HETATM   86  O   UNK     0       9.313   0.474   0.624  0.00  0.00           O+0
HETATM   87  N   UNK     0      11.099   1.365   1.728  0.00  0.00           N+0
HETATM   88  C   UNK     0      11.598   1.884   0.410  0.00  0.00           C+0
HETATM   89  C   UNK     0      12.685   2.815   0.679  0.00  0.00           C+0
HETATM   90  C   UNK     0      13.320   3.481  -0.504  0.00  0.00           C+0
HETATM   91  C   UNK     0      14.411   4.424   0.043  0.00  0.00           C+0
HETATM   92  C   UNK     0      14.043   2.528  -1.399  0.00  0.00           C+0
HETATM   93  C   UNK     0      12.090   0.588  -0.208  0.00  0.00           C+0
HETATM   94  O   UNK     0      12.678  -0.207   0.557  0.00  0.00           O+0
HETATM   95  N   UNK     0      11.852   0.307  -1.573  0.00  0.00           N+0
HETATM   96  C   UNK     0      12.180  -0.934  -2.193  0.00  0.00           C+0
HETATM   97  C   UNK     0      11.778  -0.818  -3.680  0.00  0.00           C+0
HETATM   98  C   UNK     0      11.235  -2.047  -1.664  0.00  0.00           C+0
HETATM   99  C   UNK     0      13.574  -1.381  -2.151  0.00  0.00           C+0
HETATM  100  O   UNK     0      14.575  -0.664  -2.335  0.00  0.00           O+0
HETATM  101  N   UNK     0      13.831  -2.761  -1.872  0.00  0.00           N+0
HETATM  102  C   UNK     0      15.112  -3.375  -1.809  0.00  0.00           C+0
HETATM  103  C   UNK     0      15.009  -4.836  -1.450  0.00  0.00           C+0
HETATM  104  C   UNK     0      15.791  -3.350  -3.184  0.00  0.00           C+0
HETATM  105  C   UNK     0      15.958  -2.663  -0.809  0.00  0.00           C+0
HETATM  106  O   UNK     0      15.518  -1.692  -0.189  0.00  0.00           O+0
HETATM  107  N   UNK     0      17.277  -3.133  -0.605  0.00  0.00           N+0
HETATM  108  C   UNK     0      18.122  -2.440   0.321  0.00  0.00           C+0
HETATM  109  C   UNK     0      18.979  -3.291   1.168  0.00  0.00           C+0
HETATM  110  C   UNK     0      18.162  -4.231   2.008  0.00  0.00           C+0
HETATM  111  C   UNK     0      19.089  -5.066   2.821  0.00  0.00           C+0
HETATM  112  N   UNK     0      18.594  -5.999   3.782  0.00  0.00           N+0
HETATM  113  O   UNK     0      20.331  -4.936   2.649  0.00  0.00           O+0
HETATM  114  C   UNK     0      18.896  -1.480  -0.558  0.00  0.00           C+0
HETATM  115  O   UNK     0      18.647  -1.386  -1.752  0.00  0.00           O+0
HETATM  116  N   UNK     0      19.914  -0.700   0.046  0.00  0.00           N+0
HETATM  117  C   UNK     0      20.661   0.250  -0.876  0.00  0.00           C+0
HETATM  118  C   UNK     0      21.924  -0.480  -1.183  0.00  0.00           C+0
HETATM  119  O   UNK     0      22.720   0.108  -2.122  0.00  0.00           O+0
HETATM  120  C   UNK     0      20.696   1.526  -0.163  0.00  0.00           C+0
HETATM  121  C   UNK     0      21.346   2.707  -0.775  0.00  0.00           C+0
HETATM  122  C   UNK     0      21.116   3.918   0.207  0.00  0.00           C+0
HETATM  123  C   UNK     0      22.856   2.601  -0.819  0.00  0.00           C+0
HETATM  124  H   UNK     0      -0.291  -0.109   2.248  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.038  -1.649   3.048  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.451  -0.062   3.860  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.180  -1.642   2.228  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.551  -0.443   1.092  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.921   0.591   4.428  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.115   0.716   4.789  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.884  -0.855   4.437  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.250   2.278   2.915  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.534   2.352   0.228  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.326   2.283   1.759  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.051   5.056   1.137  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.388   5.542   0.394  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.990   6.470   0.951  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.320   4.774   1.601  0.00  0.00           H+0
HETATM  139  H   UNK     0      -2.643   6.769  -1.292  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.095   6.543  -0.476  0.00  0.00           H+0
HETATM  141  H   UNK     0      -1.316   5.744  -2.036  0.00  0.00           H+0
HETATM  142  H   UNK     0      -3.664   4.728  -2.169  0.00  0.00           H+0
HETATM  143  H   UNK     0      -5.878   2.776  -2.082  0.00  0.00           H+0
HETATM  144  H   UNK     0      -5.131   1.061  -3.660  0.00  0.00           H+0
HETATM  145  H   UNK     0      -3.580   0.938  -2.874  0.00  0.00           H+0
HETATM  146  H   UNK     0      -4.368   3.309  -4.616  0.00  0.00           H+0
HETATM  147  H   UNK     0      -4.146   0.789  -5.307  0.00  0.00           H+0
HETATM  148  H   UNK     0      -2.401   1.127  -5.149  0.00  0.00           H+0
HETATM  149  H   UNK     0      -3.391   2.153  -6.306  0.00  0.00           H+0
HETATM  150  H   UNK     0      -1.695   2.852  -4.747  0.00  0.00           H+0
HETATM  151  H   UNK     0      -2.343   4.229  -3.899  0.00  0.00           H+0
HETATM  152  H   UNK     0      -1.904   2.633  -3.025  0.00  0.00           H+0
HETATM  153  H   UNK     0      -4.559   0.515  -0.729  0.00  0.00           H+0
HETATM  154  H   UNK     0      -8.451  -1.207   1.172  0.00  0.00           H+0
HETATM  155  H   UNK     0      -8.076   0.543   0.934  0.00  0.00           H+0
HETATM  156  H   UNK     0      -6.821  -0.550   1.647  0.00  0.00           H+0
HETATM  157  H   UNK     0      -6.089  -2.640   0.216  0.00  0.00           H+0
HETATM  158  H   UNK     0      -4.949  -1.293   0.107  0.00  0.00           H+0
HETATM  159  H   UNK     0      -5.521  -2.095  -1.375  0.00  0.00           H+0
HETATM  160  H   UNK     0      -7.744  -2.045  -1.990  0.00  0.00           H+0
HETATM  161  H   UNK     0     -10.696  -0.198  -2.702  0.00  0.00           H+0
HETATM  162  H   UNK     0     -10.993  -2.346  -4.072  0.00  0.00           H+0
HETATM  163  H   UNK     0      -9.655  -3.063  -3.174  0.00  0.00           H+0
HETATM  164  H   UNK     0      -8.295  -0.895  -3.801  0.00  0.00           H+0
HETATM  165  H   UNK     0      -8.889  -1.921  -5.152  0.00  0.00           H+0
HETATM  166  H   UNK     0      -8.995   1.806  -4.305  0.00  0.00           H+0
HETATM  167  H   UNK     0      -8.863   1.339  -6.029  0.00  0.00           H+0
HETATM  168  H   UNK     0     -11.990  -2.589  -1.522  0.00  0.00           H+0
HETATM  169  H   UNK     0     -14.478  -2.620  -2.196  0.00  0.00           H+0
HETATM  170  H   UNK     0     -14.723  -1.131  -3.102  0.00  0.00           H+0
HETATM  171  H   UNK     0     -15.990  -1.548  -1.910  0.00  0.00           H+0
HETATM  172  H   UNK     0     -13.977  -0.797   1.096  0.00  0.00           H+0
HETATM  173  H   UNK     0     -15.448  -1.550   0.447  0.00  0.00           H+0
HETATM  174  H   UNK     0     -13.844  -3.469  -0.484  0.00  0.00           H+0
HETATM  175  H   UNK     0     -12.707  -2.760   0.710  0.00  0.00           H+0
HETATM  176  H   UNK     0     -14.250  -3.359   1.287  0.00  0.00           H+0
HETATM  177  H   UNK     0     -15.535   0.689  -1.765  0.00  0.00           H+0
HETATM  178  H   UNK     0     -14.628   3.553  -0.233  0.00  0.00           H+0
HETATM  179  H   UNK     0     -17.197   2.004  -0.953  0.00  0.00           H+0
HETATM  180  H   UNK     0     -16.120   2.690  -2.162  0.00  0.00           H+0
HETATM  181  H   UNK     0     -17.701   4.404  -0.167  0.00  0.00           H+0
HETATM  182  H   UNK     0     -15.443   5.020  -2.090  0.00  0.00           H+0
HETATM  183  H   UNK     0     -15.752   5.648  -0.391  0.00  0.00           H+0
HETATM  184  H   UNK     0     -16.804   6.197  -1.702  0.00  0.00           H+0
HETATM  185  H   UNK     0     -18.379   3.110  -2.482  0.00  0.00           H+0
HETATM  186  H   UNK     0     -17.822   4.702  -3.112  0.00  0.00           H+0
HETATM  187  H   UNK     0     -19.189   4.560  -1.854  0.00  0.00           H+0
HETATM  188  H   UNK     0     -15.978   3.970   1.611  0.00  0.00           H+0
HETATM  189  H   UNK     0     -16.522   2.430   4.034  0.00  0.00           H+0
HETATM  190  H   UNK     0     -18.412   3.629   3.622  0.00  0.00           H+0
HETATM  191  H   UNK     0     -19.254   1.990   3.745  0.00  0.00           H+0
HETATM  192  H   UNK     0     -18.774   2.670   2.176  0.00  0.00           H+0
HETATM  193  H   UNK     0     -16.907   0.080   4.438  0.00  0.00           H+0
HETATM  194  H   UNK     0     -17.976  -2.325   3.209  0.00  0.00           H+0
HETATM  195  H   UNK     0     -19.201  -1.763   4.376  0.00  0.00           H+0
HETATM  196  H   UNK     0     -20.183  -1.355   1.646  0.00  0.00           H+0
HETATM  197  H   UNK     0     -21.335  -3.305  -0.640  0.00  0.00           H+0
HETATM  198  H   UNK     0     -21.183  -5.037  -0.095  0.00  0.00           H+0
HETATM  199  H   UNK     0     -19.851  -3.823   0.217  0.00  0.00           H+0
HETATM  200  H   UNK     0     -22.094  -1.889   0.303  0.00  0.00           H+0
HETATM  201  H   UNK     0     -22.256  -1.698   2.079  0.00  0.00           H+0
HETATM  202  H   UNK     0     -23.486  -2.721   1.196  0.00  0.00           H+0
HETATM  203  H   UNK     0     -22.124  -5.111   2.919  0.00  0.00           H+0
HETATM  204  H   UNK     0     -24.090  -7.227   1.057  0.00  0.00           H+0
HETATM  205  H   UNK     0     -23.723  -6.655   2.737  0.00  0.00           H+0
HETATM  206  H   UNK     0     -25.241  -6.053   1.861  0.00  0.00           H+0
HETATM  207  H   UNK     0       3.966  -1.802   3.040  0.00  0.00           H+0
HETATM  208  H   UNK     0       6.803  -2.324   0.249  0.00  0.00           H+0
HETATM  209  H   UNK     0       5.042  -2.057   0.108  0.00  0.00           H+0
HETATM  210  H   UNK     0       6.256  -0.628   0.097  0.00  0.00           H+0
HETATM  211  H   UNK     0       6.339  -3.306   3.411  0.00  0.00           H+0
HETATM  212  H   UNK     0       6.380  -3.700   1.593  0.00  0.00           H+0
HETATM  213  H   UNK     0       4.863  -3.480   2.452  0.00  0.00           H+0
HETATM  214  H   UNK     0       8.537  -3.018   2.157  0.00  0.00           H+0
HETATM  215  H   UNK     0       9.182  -2.001   0.852  0.00  0.00           H+0
HETATM  216  H   UNK     0      11.228  -1.863   2.068  0.00  0.00           H+0
HETATM  217  H   UNK     0      10.429  -2.945   3.309  0.00  0.00           H+0
HETATM  218  H   UNK     0       9.738  -1.191   4.666  0.00  0.00           H+0
HETATM  219  H   UNK     0      11.174  -0.367   3.830  0.00  0.00           H+0
HETATM  220  H   UNK     0       8.771   0.769   3.556  0.00  0.00           H+0
HETATM  221  H   UNK     0      11.610   1.543   2.600  0.00  0.00           H+0
HETATM  222  H   UNK     0      10.764   2.198  -0.229  0.00  0.00           H+0
HETATM  223  H   UNK     0      13.506   2.275   1.229  0.00  0.00           H+0
HETATM  224  H   UNK     0      12.339   3.584   1.437  0.00  0.00           H+0
HETATM  225  H   UNK     0      12.610   4.142  -1.026  0.00  0.00           H+0
HETATM  226  H   UNK     0      14.052   5.016   0.893  0.00  0.00           H+0
HETATM  227  H   UNK     0      15.236   3.734   0.335  0.00  0.00           H+0
HETATM  228  H   UNK     0      14.755   5.020  -0.805  0.00  0.00           H+0
HETATM  229  H   UNK     0      14.299   1.587  -0.863  0.00  0.00           H+0
HETATM  230  H   UNK     0      13.511   2.364  -2.362  0.00  0.00           H+0
HETATM  231  H   UNK     0      15.035   2.950  -1.723  0.00  0.00           H+0
HETATM  232  H   UNK     0      11.416   1.060  -2.133  0.00  0.00           H+0
HETATM  233  H   UNK     0      12.560  -0.242  -4.194  0.00  0.00           H+0
HETATM  234  H   UNK     0      11.706  -1.847  -4.088  0.00  0.00           H+0
HETATM  235  H   UNK     0      10.822  -0.315  -3.766  0.00  0.00           H+0
HETATM  236  H   UNK     0      10.241  -1.556  -1.600  0.00  0.00           H+0
HETATM  237  H   UNK     0      11.602  -2.384  -0.698  0.00  0.00           H+0
HETATM  238  H   UNK     0      11.194  -2.811  -2.448  0.00  0.00           H+0
HETATM  239  H   UNK     0      12.992  -3.393  -1.694  0.00  0.00           H+0
HETATM  240  H   UNK     0      14.881  -5.018  -0.377  0.00  0.00           H+0
HETATM  241  H   UNK     0      14.200  -5.365  -1.977  0.00  0.00           H+0
HETATM  242  H   UNK     0      15.973  -5.355  -1.758  0.00  0.00           H+0
HETATM  243  H   UNK     0      16.301  -4.288  -3.412  0.00  0.00           H+0
HETATM  244  H   UNK     0      16.570  -2.565  -3.150  0.00  0.00           H+0
HETATM  245  H   UNK     0      15.034  -3.130  -3.960  0.00  0.00           H+0
HETATM  246  H   UNK     0      17.627  -3.946  -1.111  0.00  0.00           H+0
HETATM  247  H   UNK     0      17.505  -1.751   0.977  0.00  0.00           H+0
HETATM  248  H   UNK     0      19.605  -2.636   1.845  0.00  0.00           H+0
HETATM  249  H   UNK     0      19.709  -3.806   0.513  0.00  0.00           H+0
HETATM  250  H   UNK     0      17.535  -3.670   2.733  0.00  0.00           H+0
HETATM  251  H   UNK     0      17.497  -4.884   1.426  0.00  0.00           H+0
HETATM  252  H   UNK     0      18.172  -5.591   4.661  0.00  0.00           H+0
HETATM  253  H   UNK     0      18.637  -7.031   3.641  0.00  0.00           H+0
HETATM  254  H   UNK     0      20.153  -0.764   1.011  0.00  0.00           H+0
HETATM  255  H   UNK     0      20.026   0.315  -1.815  0.00  0.00           H+0
HETATM  256  H   UNK     0      22.494  -0.539  -0.210  0.00  0.00           H+0
HETATM  257  H   UNK     0      21.671  -1.530  -1.488  0.00  0.00           H+0
HETATM  258  H   UNK     0      23.680  -0.157  -1.979  0.00  0.00           H+0
HETATM  259  H   UNK     0      21.171   1.331   0.868  0.00  0.00           H+0
HETATM  260  H   UNK     0      19.620   1.835   0.051  0.00  0.00           H+0
HETATM  261  H   UNK     0      20.927   3.023  -1.735  0.00  0.00           H+0
HETATM  262  H   UNK     0      21.779   4.715  -0.174  0.00  0.00           H+0
HETATM  263  H   UNK     0      21.481   3.619   1.198  0.00  0.00           H+0
HETATM  264  H   UNK     0      20.048   4.191   0.157  0.00  0.00           H+0
HETATM  265  H   UNK     0      23.270   1.780  -0.238  0.00  0.00           H+0
HETATM  266  H   UNK     0      23.319   3.555  -0.398  0.00  0.00           H+0
HETATM  267  H   UNK     0      23.209   2.597  -1.863  0.00  0.00           H+0
CONECT    1    2  124  125  126                                             
CONECT    2    1    3  127  128                                             
CONECT    3    2    4    5   72                                             
CONECT    4    3  129  130  131                                             
CONECT    5    3    6  132                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9  133  134                                             
CONECT    9    8   10  135                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12  136  137  138                                             
CONECT   14   12  139  140  141                                             
CONECT   15   12   16  142                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23  143                                             
CONECT   19   18   20  144  145                                             
CONECT   20   19   21   22  146                                             
CONECT   21   20  147  148  149                                             
CONECT   22   20  150  151  152                                             
CONECT   23   18   24  153                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26  154  155  156                                             
CONECT   28   26  157  158  159                                             
CONECT   29   26   30  160                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38  161                                             
CONECT   33   32   34  162  163                                             
CONECT   34   33   35  164  165                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  166  167                                                  
CONECT   37   35                                                            
CONECT   38   32   39  168                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   45                                             
CONECT   42   41  169  170  171                                             
CONECT   43   41   44  172  173                                             
CONECT   44   43  174  175  176                                             
CONECT   45   41   46  177                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53  178                                             
CONECT   49   48   50  179  180                                             
CONECT   50   49   51   52  181                                             
CONECT   51   50  182  183  184                                             
CONECT   52   50  185  186  187                                             
CONECT   53   48   54  188                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58  189                                             
CONECT   57   56  190  191  192                                             
CONECT   58   56   59  193                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  194  195                                             
CONECT   62   61   63  196                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67   68                                             
CONECT   66   65  197  198  199                                             
CONECT   67   65  200  201  202                                             
CONECT   68   65   69  203                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69  204  205  206                                             
CONECT   71   69                                                            
CONECT   72    3   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75  207                                                  
CONECT   75   74   76   77   78                                             
CONECT   76   75  208  209  210                                             
CONECT   77   75  211  212  213                                             
CONECT   78   75   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   84                                                  
CONECT   81   80   82  214  215                                             
CONECT   82   81   83  216  217                                             
CONECT   83   82   84  218  219                                             
CONECT   84   83   85   80  220                                             
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88  221                                                  
CONECT   88   87   89   93  222                                             
CONECT   89   88   90  223  224                                             
CONECT   90   89   91   92  225                                             
CONECT   91   90  226  227  228                                             
CONECT   92   90  229  230  231                                             
CONECT   93   88   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96  232                                                  
CONECT   96   95   97   98   99                                             
CONECT   97   96  233  234  235                                             
CONECT   98   96  236  237  238                                             
CONECT   99   96  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102  239                                                  
CONECT  102  101  103  104  105                                             
CONECT  103  102  240  241  242                                             
CONECT  104  102  243  244  245                                             
CONECT  105  102  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105  108  246                                                  
CONECT  108  107  109  114  247                                             
CONECT  109  108  110  248  249                                             
CONECT  110  109  111  250  251                                             
CONECT  111  110  112  113                                                  
CONECT  112  111  252  253                                                  
CONECT  113  111                                                            
CONECT  114  108  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117  254                                                  
CONECT  117  116  118  120  255                                             
CONECT  118  117  119  256  257                                             
CONECT  119  118  258                                                       
CONECT  120  117  121  259  260                                             
CONECT  121  120  122  123  261                                             
CONECT  122  121  262  263  264                                             
CONECT  123  121  265  266  267                                             
CONECT  124    1                                                            
CONECT  125    1                                                            
CONECT  126    1                                                            
CONECT  127    2                                                            
CONECT  128    2                                                            
CONECT  129    4                                                            
CONECT  130    4                                                            
CONECT  131    4                                                            
CONECT  132    5                                                            
CONECT  133    8                                                            
CONECT  134    8                                                            
CONECT  135    9                                                            
CONECT  136   13                                                            
CONECT  137   13                                                            
CONECT  138   13                                                            
CONECT  139   14                                                            
CONECT  140   14                                                            
CONECT  141   14                                                            
CONECT  142   15                                                            
CONECT  143   18                                                            
CONECT  144   19                                                            
CONECT  145   19                                                            
CONECT  146   20                                                            
CONECT  147   21                                                            
CONECT  148   21                                                            
CONECT  149   21                                                            
CONECT  150   22                                                            
CONECT  151   22                                                            
CONECT  152   22                                                            
CONECT  153   23                                                            
CONECT  154   27                                                            
CONECT  155   27                                                            
CONECT  156   27                                                            
CONECT  157   28                                                            
CONECT  158   28                                                            
CONECT  159   28                                                            
CONECT  160   29                                                            
CONECT  161   32                                                            
CONECT  162   33                                                            
CONECT  163   33                                                            
CONECT  164   34                                                            
CONECT  165   34                                                            
CONECT  166   36                                                            
CONECT  167   36                                                            
CONECT  168   38                                                            
CONECT  169   42                                                            
CONECT  170   42                                                            
CONECT  171   42                                                            
CONECT  172   43                                                            
CONECT  173   43                                                            
CONECT  174   44                                                            
CONECT  175   44                                                            
CONECT  176   44                                                            
CONECT  177   45                                                            
CONECT  178   48                                                            
CONECT  179   49                                                            
CONECT  180   49                                                            
CONECT  181   50                                                            
CONECT  182   51                                                            
CONECT  183   51                                                            
CONECT  184   51                                                            
CONECT  185   52                                                            
CONECT  186   52                                                            
CONECT  187   52                                                            
CONECT  188   53                                                            
CONECT  189   56                                                            
CONECT  190   57                                                            
CONECT  191   57                                                            
CONECT  192   57                                                            
CONECT  193   58                                                            
CONECT  194   61                                                            
CONECT  195   61                                                            
CONECT  196   62                                                            
CONECT  197   66                                                            
CONECT  198   66                                                            
CONECT  199   66                                                            
CONECT  200   67                                                            
CONECT  201   67                                                            
CONECT  202   67                                                            
CONECT  203   68                                                            
CONECT  204   70                                                            
CONECT  205   70                                                            
CONECT  206   70                                                            
CONECT  207   74                                                            
CONECT  208   76                                                            
CONECT  209   76                                                            
CONECT  210   76                                                            
CONECT  211   77                                                            
CONECT  212   77                                                            
CONECT  213   77                                                            
CONECT  214   81                                                            
CONECT  215   81                                                            
CONECT  216   82                                                            
CONECT  217   82                                                            
CONECT  218   83                                                            
CONECT  219   83                                                            
CONECT  220   84                                                            
CONECT  221   87                                                            
CONECT  222   88                                                            
CONECT  223   89                                                            
CONECT  224   89                                                            
CONECT  225   90                                                            
CONECT  226   91                                                            
CONECT  227   91                                                            
CONECT  228   91                                                            
CONECT  229   92                                                            
CONECT  230   92                                                            
CONECT  231   92                                                            
CONECT  232   95                                                            
CONECT  233   97                                                            
CONECT  234   97                                                            
CONECT  235   97                                                            
CONECT  236   98                                                            
CONECT  237   98                                                            
CONECT  238   98                                                            
CONECT  239  101                                                            
CONECT  240  103                                                            
CONECT  241  103                                                            
CONECT  242  103                                                            
CONECT  243  104                                                            
CONECT  244  104                                                            
CONECT  245  104                                                            
CONECT  246  107                                                            
CONECT  247  108                                                            
CONECT  248  109                                                            
CONECT  249  109                                                            
CONECT  250  110                                                            
CONECT  251  110                                                            
CONECT  252  112                                                            
CONECT  253  112                                                            
CONECT  254  116                                                            
CONECT  255  117                                                            
CONECT  256  118                                                            
CONECT  257  118                                                            
CONECT  258  119                                                            
CONECT  259  120                                                            
CONECT  260  120                                                            
CONECT  261  121                                                            
CONECT  262  122                                                            
CONECT  263  122                                                            
CONECT  264  122                                                            
CONECT  265  123                                                            
CONECT  266  123                                                            
CONECT  267  123                                                            
MASTER        0    0    0    0    0    0    0    0  267    0  534    0
END

RDKit          3D

267267  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value

Source

2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidate

Generator

Chemical Formula

C₈₂H₁₄₄N₂₀O₂₁

Average Mass

1746.1730 Da

Monoisotopic Mass

1745.08149 Da

IUPAC Name

N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

InChI Identifier

InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122)

InChI Key

KHLMTTNTKUDZDO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum

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
Moorena sp.		Not Available
Trichoderma atroviride	NPAtlas	12195961

Species Where Detected

Species Name	Source	Reference
Trichoderma atroviride F80317	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidine
Acetamide
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-3.9	ChemAxon
pKa (Strongest Acidic)	11.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	621.42 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	449.5 m³·mol⁻¹	ChemAxon
Polarizability	190.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005855

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang P, Huang D, Zheng KX, Hu D, Dai P, Li CH, Qin SY, Chen GD, Yao XS, Gao H: Thirteen new peptaibols with antimicrobial activities from Trichoderma sp. Chin J Nat Med. 2023 Nov;21(11):868-880. doi: 10.1016/S1875-5364(23)60499-6. [PubMed:38035942 ]
DOI: 10.1016/s1875-5364(23)60499-6
PII: s1875536423604996

Showing NP-Card for Neoatroviridin B (NP0004287)

MOL for NP0004287 (Neoatroviridin B)

3D MOL for NP0004287 (Neoatroviridin B)

3D SDF for NP0004287 (Neoatroviridin B)

3D-SDF for NP0004287 (Neoatroviridin B)

PDB for NP0004287 (Neoatroviridin B)

3D PDB for NP0004287 (Neoatroviridin B)

SMILES for NP0004287 (Neoatroviridin B)

INCHI for NP0004287 (Neoatroviridin B)

Structure for NP0004287 (Neoatroviridin B)

3D Structure for NP0004287 (Neoatroviridin B)