Np mrd loader

Showing NP-Card for Fijimycin A (NP0010181)

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Record Information
Version2.0
Created at2021-01-05 19:47:29 UTC
Updated at2021-07-15 17:05:22 UTC
NP-MRD IDNP0010181
Secondary Accession NumbersNone
Natural Product Identification
Common NameFijimycin A
Provided ByNPAtlasNPAtlas Logo
DescriptionFijimycin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Fijimycin A is found in Streptomyces. Based on a literature review very few articles have been published on Fijimycin A.
Structure
Data?1621576264
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010181 (Fijimycin A)


  Mrv1652307012121313D          

125128  0  0  0  0            999 V2000
    5.9014   -4.8923   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -4.1629   -1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -5.2243   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -3.1107   -0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7151   -2.3121    0.2896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0615   -1.6785   -0.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.3292   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -0.1661   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.8496   -0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2431    1.7518   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    1.4541   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6468    2.4603   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    3.7739   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.7627   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9519    3.1461   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.1324   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    0.8582   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5739   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5218    1.6105   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.2433    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0010181 (Fijimycin A)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    5.9014   -4.8923   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -4.1629   -1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -5.2243   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -3.1107   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.3121    0.2896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0615   -1.6785   -0.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.3292   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -0.1661   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.8496   -0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2431    1.7518   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    1.4541   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    0.2508   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    2.4603   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    3.7739   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.7627   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    4.4755   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    3.1461   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.1324   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    0.8582   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5739   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5218    1.6105   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.2433    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.8316    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    1.1896    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    3.1364    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0186    4.1721    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    3.9463    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    4.9037    3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    6.0897    3.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    6.3477    2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.3486    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    3.6952   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8204    2.1300   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8113    1.2787    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.5374    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.1103   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3139   -0.3701   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4453   -1.8174   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    0.2013   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7598   -0.3107   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.7283   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.0747    0.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -1.9342    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.2077    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -1.1726    2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3836   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -2.7414   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -3.6363   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -3.2926   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -4.1522   -0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.9111    1.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -3.3596    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -4.7487    2.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8541   -5.7133    2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -4.9970    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -3.6116    1.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -3.1483    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -3.5524    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010181 (Fijimycin A)


  Mrv1652307012121313D          

125128  0  0  0  0            999 V2000
    5.9014   -4.8923   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -4.1629   -1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -5.2243   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -3.1107   -0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7151   -2.3121    0.2896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0615   -1.6785   -0.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.3292   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -0.1661   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.8496   -0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2431    1.7518   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    1.4541   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    0.2508   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    2.4603   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    3.7739   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.7627   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    4.4755   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    3.1461   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.1324   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    0.8582   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5739   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5218    1.6105   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.2433    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.8316    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    1.1896    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    3.1364    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0186    4.1721    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    3.9463    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    4.9037    3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    6.0897    3.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    6.3477    2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.3486    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    3.6952   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    4.7661   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    3.3841   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    4.2059   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.1300   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1079    1.6937   -2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    2.2826   -0.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    1.2787    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.5374    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.1103   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3139   -0.3701   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4453   -1.8174   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    0.2013   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7598   -0.3107   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.7283   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.0747    0.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -1.9342    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.2077    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -1.1726    2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3836   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6747   -2.7414   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -3.6363   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -3.2926   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -4.1522   -0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.9111    1.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -3.3596    2.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182   -4.7487    2.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8541   -5.7133    2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -4.9970    1.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6444   -3.6116    1.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -3.1483    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -3.5524    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -5.1577   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -4.2174   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -5.7806   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -3.7645   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -5.5051    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -4.8507   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -6.0876   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -2.4074   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -3.6282    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.4551    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.2558   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.3956    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    2.7830   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    5.8203   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    5.2637    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.8815    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -0.0337   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.6559   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    2.4219   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.6867   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.8957   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    3.1125    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    3.0002    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    4.7278    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    6.8572    3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    7.3039    2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    5.5721    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    4.6814   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    5.7620   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    4.6865   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    1.3769   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    0.7544   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    2.4908   -3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.5967   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    3.2372   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -0.2213   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    0.1650   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242   -2.2056   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.8954   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580   -2.4267   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    0.0018    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6428    0.2254   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253   -1.3939   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6154   -0.0320   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5693    1.9911   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893    2.2158    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    2.0583   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -1.5432    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -2.1235    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -2.9630    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -0.7708    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.9422   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -4.4972   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -3.0804   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -4.0205   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -1.8153    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -2.6793    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -3.4734    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -4.7578    3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -6.5920    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -5.5890    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -5.5454    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 60124  1  0  0  0  0
 60125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])N=C1C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]2([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27+,29+,30+,31+,34-,36-,37+/m0/s1

> <INCHI_KEY>
SATIISJKSAELDC-AHJOMIGRSA-N

> <FORMULA>
C44H62N8O11

> <MOLECULAR_WEIGHT>
879.025

> <EXACT_MASS>
878.453804848

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.69931522539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6S,9S,12R,15R,16S,19R,23R,24aR)-23-hydroxy-2,5,9,11,15-pentamethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-docosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.8920347233333328

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.89497286570267

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.529886263933142

> <JCHEM_PKA_STRONGEST_BASIC>
1.5727344466201434

> <JCHEM_POLAR_SURFACE_AREA>
248.19

> <JCHEM_REFRACTIVITY>
227.20430000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6S,9S,12R,15R,16S,19R,23R,24aR)-23-hydroxy-2,5,9,11,15-pentamethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-dodecahydro-3H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010181 (Fijimycin A)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    5.9014   -4.8923   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -4.1629   -1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -5.2243   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -3.1107   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.3121    0.2896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0615   -1.6785   -0.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.3292   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -0.1661   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.8496   -0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2431    1.7518   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    1.4541   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    0.2508   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    2.4603   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    3.7739   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.7627   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    4.4755   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    3.1461   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.1324   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    0.8582   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5739   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5218    1.6105   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.2433    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.8316    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    1.1896    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    3.1364    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0186    4.1721    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    3.9463    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    4.9037    3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    6.0897    3.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    6.3477    2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010181 (Fijimycin A)

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       5.901  -4.892  -1.605  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.619  -4.163  -1.192  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.664  -5.224  -0.734  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.939  -3.111  -0.195  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.715  -2.312   0.290  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.062  -1.679  -0.785  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.252  -0.329  -1.240  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.535  -0.166  -2.459  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.123   0.850  -0.329  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.243   1.752  -0.367  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.602   1.454  -0.224  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.944   0.251  -0.086  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.647   2.460  -0.227  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.330   3.774  -0.233  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.246   4.763  -0.147  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.586   4.476  -0.046  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.952   3.146  -0.037  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.981   2.132  -0.128  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.467   0.858  -0.114  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.824   1.574  -0.571  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.522   1.611  -2.069  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.749   1.243   0.199  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.065   1.832   1.071  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.336   1.190   2.157  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.704   3.136   0.953  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.019   4.172   1.818  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.187   3.946   2.403  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.806   4.904   3.200  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.106   6.090   3.349  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.114   6.348   2.771  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.675   5.349   1.989  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.965   3.695  -0.325  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.059   4.766  -0.777  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.011   3.384  -1.220  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.344   4.206  -2.154  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.820   2.130  -1.195  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.108   1.694  -2.625  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.091   2.283  -0.550  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.811   1.279   0.137  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.357   1.537   1.278  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.016  -0.110  -0.336  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.314  -0.370  -0.970  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.445  -1.817  -1.403  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.561   0.201  -0.405  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.760  -0.311  -1.254  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.680   1.728  -0.587  0.00  0.00           C+0
HETATM   47  N   UNK     0      -4.559  -1.075   0.643  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.416  -1.934   1.434  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.167  -1.208   0.880  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.770  -1.173   2.116  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.091  -1.384  -0.100  0.00  0.00           C+0
HETATM   52  N   UNK     0      -1.675  -2.741  -0.338  0.00  0.00           N+0
HETATM   53  C   UNK     0      -2.695  -3.636  -0.924  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.403  -3.293  -0.093  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.012  -4.152  -0.968  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.401  -2.911   1.064  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.381  -3.360   2.320  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.118  -4.749   2.546  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.854  -5.713   2.505  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.185  -4.997   1.506  0.00  0.00           C+0
HETATM   61  N   UNK     0       1.644  -3.612   1.226  0.00  0.00           N+0
HETATM   62  C   UNK     0       2.957  -3.148   1.189  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.715  -3.552   2.204  0.00  0.00           O+0
HETATM   64  H   UNK     0       6.479  -5.158  -0.705  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.497  -4.217  -2.260  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.676  -5.781  -2.225  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.210  -3.765  -2.147  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.771  -5.505   0.312  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.631  -4.851  -1.010  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.812  -6.088  -1.433  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.679  -2.407  -0.599  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.347  -3.628   0.721  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.207  -1.455   0.897  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.359  -2.256  -1.336  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.134   0.396   0.684  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.008   2.783  -0.519  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.951   5.820  -0.149  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.346   5.264   0.032  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.008   2.882   0.043  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.108  -0.034  -0.163  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.060   2.656  -0.341  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.782   2.422  -2.217  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.024   0.687  -2.423  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.437   1.896  -2.587  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.746   3.112   1.460  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.735   3.000   2.272  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.768   4.728   3.665  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.566   6.857   3.964  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.632   7.304   2.918  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.646   5.572   1.540  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.949   4.681  -0.353  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.509   5.762  -0.568  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.025   4.686  -1.871  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.169   1.377  -0.747  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.634   0.754  -2.896  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.735   2.491  -3.332  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.196   1.597  -2.829  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.541   3.237  -0.581  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.238  -0.221  -1.169  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.236   0.165  -2.004  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.424  -2.206  -1.591  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.984  -1.895  -2.398  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.058  -2.427  -0.726  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.808   0.002   0.626  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.643   0.225  -0.860  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.925  -1.394  -1.073  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.615  -0.032  -2.310  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.569   1.991  -1.225  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.789   2.216   0.395  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.761   2.058  -1.081  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.400  -1.543   1.663  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.950  -2.123   2.453  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.514  -2.963   1.020  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.204  -0.771   0.246  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.348  -0.942  -1.100  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.222  -4.497  -1.427  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.245  -3.080  -1.719  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.396  -4.021  -0.176  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.505  -1.815   1.190  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.177  -2.679   3.145  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.468  -3.473   2.060  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.535  -4.758   3.591  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.433  -6.592   2.355  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.972  -5.589   2.030  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.887  -5.545   0.631  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    2    5   71   72                                             
CONECT    5    4    6   62   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   75                                             
CONECT   10    9   11   76                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   77                                                  
CONECT   16   15   17   78                                                  
CONECT   17   16   18   79                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   80                                                       
CONECT   20    9   21   22   81                                             
CONECT   21   20   82   83   84                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32   85                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   86                                                  
CONECT   28   27   29   87                                                  
CONECT   29   28   30   88                                                  
CONECT   30   29   31   89                                                  
CONECT   31   30   26   90                                                  
CONECT   32   25   33   34                                                  
CONECT   33   32   91   92   93                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   94                                             
CONECT   37   36   95   96   97                                             
CONECT   38   36   39   98                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47   99                                             
CONECT   42   41   43   44  100                                             
CONECT   43   42  101  102  103                                             
CONECT   44   42   45   46  104                                             
CONECT   45   44  105  106  107                                             
CONECT   46   44  108  109  110                                             
CONECT   47   41   48   49                                                  
CONECT   48   47  111  112  113                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  114  115                                             
CONECT   52   51   53   54                                                  
CONECT   53   52  116  117  118                                             
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61  119                                             
CONECT   57   56   58  120  121                                             
CONECT   58   57   59   60  122                                             
CONECT   59   58  123                                                       
CONECT   60   58   61  124  125                                             
CONECT   61   60   62   56                                                  
CONECT   62   61   63    5                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   25                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  256    0
END
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3D PDB for NP0010181 (Fijimycin A)

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SMILES for NP0010181 (Fijimycin A)
[H]OC1=C([H])C([H])=C([H])N=C1C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]2([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0010181 (Fijimycin A)
InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27+,29+,30+,31+,34-,36-,37+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(6S,9S,12R,15R,16S,19R,23R,24AR)-7,17,23-trihydroxy-2,5,9,11,15-pentamethyl-6-(3-methylbutan-2-yl)-19-(2-methylpropyl)-1,4,10,13,20-pentaoxo-12-phenyl-1H,2H,3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24ah-pyrrolo[2,1-O]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboximidateGenerator
Chemical FormulaC44H62N8O11
Average Mass879.0250 Da
Monoisotopic Mass878.45380 Da
IUPAC NameN-[(6S,9S,12R,15R,16S,19R,23R,24aR)-23-hydroxy-2,5,9,11,15-pentamethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-docosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide
Traditional NameN-[(6S,9S,12R,15R,16S,19R,23R,24aR)-23-hydroxy-2,5,9,11,15-pentamethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-dodecahydro-3H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25?,26-,27+,29+,30+,31+,34-,36-,37+/m0/s1
InChI KeySATIISJKSAELDC-AHJOMIGRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Pyridinecarboxamide
    • 

  • Pyridine carboxylic acid or derivatives
    • 

  • 2-heteroaryl carboxamide
    • 

  • Hydroxypyridine
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Lactone
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.31ALOGPS
logP0.89ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.53ChemAxon
pKa (Strongest Basic)1.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area248.19 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity227.2 m³·mol⁻¹ChemAxon
Polarizability92.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019593  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27025753  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57400803  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References