Np mrd loader

Showing NP-Card for Cycloheptamycin (NP0021653)

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Record Information
Version1.0
Created at2021-01-06 06:56:00 UTC
Updated at2021-07-15 17:36:55 UTC
NP-MRD IDNP0021653
Secondary Accession NumbersNone
Natural Product Identification
Common NameCycloheptamycin
Provided ByNPAtlasNPAtlas Logo
Description Cycloheptamycin is found in Streptomyces sp. It was first documented in 1970 (PMID: 5500058). Based on a literature review very few articles have been published on Cycloheptamycin (PMID: 31246217).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021653 (Cycloheptamycin)


  Mrv1652307042108013D          

136139  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0021653 (Cycloheptamycin)

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
   -1.9558    7.2321    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    5.9219    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    4.7961    1.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    4.6460    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.4655    0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2723    3.0217    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    3.5350    2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    2.1591    0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.1461   -0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2408    1.1745   -1.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9654    0.1656   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    2.4425   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425    3.4115   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.1822    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.2390    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -1.3428    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -2.6348   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.4194    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7963    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -3.0941    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -4.2932    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -5.2792    2.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -4.7279    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -5.3169    3.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -4.5747    4.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -3.2235    3.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -2.4194    4.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968   -2.9620    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -2.6568    3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -3.3778    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.2682   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.5048   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -2.6589   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -1.9325   -1.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0562   -1.8933   -2.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.3293   -0.7080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9433   -3.1746   -1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -3.7864   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -3.5838    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -4.6454   -2.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3342   -4.6764   -1.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -4.2744   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -3.8828   -3.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -6.0707   -1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5394   -6.5915   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -6.9072   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -1.1821   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -1.4832    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.1012   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.5932   -1.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9634    1.1298   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    2.2245   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.9501    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    2.9625    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    4.2936    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    5.3174    2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    5.1354    3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    4.5706   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    3.5440   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.5205   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    2.1702   -3.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.7574   -2.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    2.2057   -1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3109    3.3294   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.5409   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    2.0047   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.3782   -0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    4.2450   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    7.0471    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    8.0053    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    7.5401    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    5.7570    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    6.1455   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    5.0767    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    5.1425    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    3.5886    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    5.1612    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.7668    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402    2.1882    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.1176   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    0.7249   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.2673   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    2.2105   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    2.9107   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674    3.9530   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740    2.8610   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230    4.1466   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.6572   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -3.4638   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -2.7301    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.3780   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.9673    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.7224    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -4.4171    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -6.3117    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -6.3820    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -5.0004    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281   -3.4906    6.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -2.1449    5.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6761   -3.6694    4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.5951    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.8431   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -1.6532   -3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.8367   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -1.0972   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -2.9837    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -3.3784   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -4.2672   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -5.0065   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964   -4.2781   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -6.0076   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -7.2871   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -5.8376    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -7.1993   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -6.2880   -3.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -7.6660   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -7.3489   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    0.8870    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -0.2676   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    1.3661   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.2204   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.9164    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    2.7716    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    4.2907    3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    6.0457    3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    5.0009    3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    5.6073   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    3.8080   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.5753   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.3938   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    4.3246   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    3.1830   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.2906    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9999    5.1588   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021653 (Cycloheptamycin)


  Mrv1652307042108013D          

136139  0  0  0  0            999 V2000
   -1.9558    7.2321    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    5.9219    0.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5902    4.7961    1.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    4.6460    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.4655    0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2723    3.0217    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    3.5350    2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    2.1591    0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.1461   -0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2408    1.1745   -1.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9654    0.1656   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    2.4425   -2.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2425    3.4115   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.1822    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.2390    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -1.3428    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -2.6348   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.4194    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7963    1.3078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9027   -3.0941    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -4.2932    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -5.2792    2.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -4.7279    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1832    3.5440   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)/t26-,27+,28-,35-,36+,37-,38+,39-,40-,41+/m1/s1

> <INCHI_KEY>
ASSZAURWVSBFSV-UHFFFAOYSA-N

> <FORMULA>
C48H68N8O12

> <MOLECULAR_WEIGHT>
949.116

> <EXACT_MASS>
948.495669662

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.64566471040928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
1.661629667999999

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.832998692479308

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.382817919224228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.073523969768247

> <JCHEM_POLAR_SURFACE_AREA>
266.9

> <JCHEM_REFRACTIVITY>
247.82830000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021653 (Cycloheptamycin)

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
   -1.9558    7.2321    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    5.9219    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    4.7961    1.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    4.6460    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.4655    0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2723    3.0217    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    3.5350    2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    2.1591    0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.1461   -0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2408    1.1745   -1.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9654    0.1656   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    2.4425   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425    3.4115   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.1822    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.2390    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -1.3428    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -2.6348   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.4194    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7963    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -3.0941    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -4.2932    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -5.2792    2.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -4.7279    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -5.3169    3.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -4.5747    4.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -3.2235    3.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -2.4194    4.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968   -2.9620    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -2.6568    3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -3.3778    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.2682   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.5048   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -2.6589   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -1.9325   -1.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0562   -1.8933   -2.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.3293   -0.7080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9433   -3.1746   -1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -3.7864   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -3.5838    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -4.6454   -2.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3342   -4.6764   -1.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -4.2744   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -3.8828   -3.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -6.0707   -1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5394   -6.5915   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -6.9072   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -1.1821   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -1.4832    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.1012   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.5932   -1.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9634    1.1298   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    2.2245   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.9501    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    2.9625    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    4.2936    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    5.3174    2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    5.1354    3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    4.5706   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    3.5440   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.5205   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    2.1702   -3.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.7574   -2.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    2.2057   -1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3109    3.3294   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.5409   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    2.0047   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.3782   -0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    4.2450   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    7.0471    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    8.0053    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    7.5401    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    5.7570    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    6.1455   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    5.0767    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    5.1425    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    3.5886    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    5.1612    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.7668    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402    2.1882    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.1176   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    0.7249   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.2673   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    2.2105   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    2.9107   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674    3.9530   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740    2.8610   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230    4.1466   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.6572   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -3.4638   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -2.7301    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.3780   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.9673    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.7224    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -4.4171    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -6.3117    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -6.3820    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -5.0004    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281   -3.4906    6.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -2.1449    5.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6761   -3.6694    4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.5951    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.8431   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -1.6532   -3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.8367   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -1.0972   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -2.9837    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -3.3784   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -4.2672   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -5.0065   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964   -4.2781   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -6.0076   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -7.2871   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -5.8376    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -7.1993   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -6.2880   -3.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -7.6660   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6012    0.2204   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68136  1  0
M  END
Download

PDB for NP0021653 (Cycloheptamycin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.956   7.232   1.406  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.529   5.922   0.833  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.590   4.796   1.045  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.371   4.646   2.550  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.983   3.466   0.453  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.272   3.022   0.986  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.560   3.535   2.143  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.249   2.159   0.501  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.153   1.146  -0.519  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.241   1.175  -1.543  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.965   0.166  -2.482  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.665   2.442  -2.147  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.242   3.412  -1.169  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.371  -0.182   0.206  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.318  -0.239   1.046  0.00  0.00           O+0
HETATM   16  N   UNK     0      -3.593  -1.343   0.003  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.293  -2.635  -0.247  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.158  -1.419   0.011  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.519  -1.796   1.308  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.903  -3.094   1.862  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.255  -4.293   1.683  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.912  -5.279   2.290  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.001  -4.728   2.876  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.014  -5.317   3.641  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.051  -4.575   4.166  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.055  -3.224   3.910  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.067  -2.419   4.410  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.097  -2.962   5.180  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.051  -2.657   3.155  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.017  -3.378   2.626  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.626  -2.268  -1.123  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.488  -2.505  -2.001  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.326  -2.659  -1.057  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.844  -1.933  -1.385  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.056  -1.893  -2.886  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.085  -2.329  -0.708  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.943  -3.175  -1.507  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.147  -3.786  -1.102  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.555  -3.584   0.071  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.935  -4.645  -2.011  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.334  -4.676  -1.575  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.383  -4.274  -2.419  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.036  -3.883  -3.587  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.388  -6.071  -1.874  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.539  -6.591  -0.477  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.112  -6.907  -2.881  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.844  -1.182  -0.105  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.397  -1.483   1.032  0.00  0.00           O+0
HETATM   49  N   UNK     0       3.022   0.101  -0.575  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.568   0.593  -1.807  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.963   1.130  -1.666  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.180   2.224  -0.751  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.428   1.950   0.587  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.668   2.962   1.496  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.670   4.294   1.100  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.914   5.317   2.007  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.177   5.135   3.366  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.425   4.571  -0.222  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.183   3.544  -1.131  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.684   1.521  -2.550  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.301   2.170  -3.477  0.00  0.00           O+0
HETATM   62  N   UNK     0       1.329   1.757  -2.373  0.00  0.00           N+0
HETATM   63  C   UNK     0       0.592   2.206  -1.216  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.311   3.329  -0.496  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.780   2.541  -1.593  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.216   2.005  -2.683  0.00  0.00           O+0
HETATM   67  N   UNK     0      -1.730   3.378  -0.943  0.00  0.00           N+0
HETATM   68  C   UNK     0      -2.523   4.245  -1.851  0.00  0.00           C+0
HETATM   69  H   UNK     0      -1.538   7.047   2.422  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.726   8.005   1.353  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.109   7.540   0.766  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.460   5.757   1.460  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.856   6.146  -0.173  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.605   5.077   0.605  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.179   5.143   3.097  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.339   3.589   2.818  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.407   5.161   2.834  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.150   2.767   0.906  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.240   2.188   0.926  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.199   1.118  -1.050  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.156   0.725  -0.979  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.014   0.267  -2.801  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.520   2.211  -2.864  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.910   2.911  -2.824  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.567   3.953  -0.520  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.974   2.861  -0.502  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.923   4.147  -1.732  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.697  -2.657  -1.292  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.570  -3.464  -0.182  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.166  -2.730   0.402  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.777  -0.378  -0.221  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.776  -0.967   2.029  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.420  -1.722   1.183  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.339  -4.417   1.125  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.673  -6.312   2.338  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.998  -6.382   3.831  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.852  -5.000   4.766  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.628  -3.491   6.063  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.753  -2.145   5.583  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.676  -3.669   4.559  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.061  -1.595   2.973  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.625  -0.843  -1.137  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.064  -1.653  -3.176  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.734  -2.837  -3.374  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.390  -1.097  -3.348  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.826  -2.984   0.188  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.641  -3.378  -2.503  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.915  -4.267  -3.032  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.533  -5.006  -0.619  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.396  -4.278  -2.156  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.311  -6.008  -2.183  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.694  -7.287  -0.253  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.536  -5.838   0.300  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.477  -7.199  -0.433  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.476  -6.288  -3.729  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.426  -7.666  -3.296  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.003  -7.349  -2.375  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.718   0.887   0.085  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.716  -0.268  -2.546  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.291   1.366  -2.725  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.601   0.220  -1.428  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.428   0.916   0.889  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.860   2.772   2.542  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.826   4.291   3.610  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.619   6.046   3.842  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.194   5.001   3.896  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.421   5.607  -0.527  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.002   3.808  -2.139  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.713   1.575  -3.246  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.478   1.394  -0.431  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.074   4.325  -0.921  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.390   3.183  -0.701  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.192   3.291   0.601  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.524   4.321  -1.434  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.664   3.698  -2.830  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.000   5.159  -2.118  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3   72   73                                             
CONECT    3    2    4    5   74                                             
CONECT    4    3   75   76   77                                             
CONECT    5    3    6   67   78                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   79                                                  
CONECT    9    8   10   14   80                                             
CONECT   10    9   11   12   81                                             
CONECT   11   10   82                                                       
CONECT   12   10   13   83   84                                             
CONECT   13   12   85   86   87                                             
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   88   89   90                                             
CONECT   18   16   19   31   91                                             
CONECT   19   18   20   92   93                                             
CONECT   20   19   21   30                                                  
CONECT   21   20   22   94                                                  
CONECT   22   21   23   95                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   96                                                  
CONECT   25   24   26   97                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   98   99  100                                             
CONECT   29   26   30  101                                                  
CONECT   30   29   20   23                                                  
CONECT   31   18   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36  102                                             
CONECT   35   34  103  104  105                                             
CONECT   36   34   37   47  106                                             
CONECT   37   36   38  107                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44  108                                             
CONECT   41   40   42  109                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42                                                            
CONECT   44   40   45   46  111                                             
CONECT   45   44  112  113  114                                             
CONECT   46   44  115  116  117                                             
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  118                                                  
CONECT   50   49   51   60  119                                             
CONECT   51   50   52  120  121                                             
CONECT   52   51   53   59                                                  
CONECT   53   52   54  122                                                  
CONECT   54   53   55  123                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56  124  125  126                                             
CONECT   58   55   59  127                                                  
CONECT   59   58   52  128                                                  
CONECT   60   50   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  129                                                  
CONECT   63   62   64   65  130                                             
CONECT   64   63  131  132  133                                             
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68    5                                                  
CONECT   68   67  134  135  136                                             
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    2                                                            
CONECT   73    2                                                            
CONECT   74    3                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    5                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   13                                                            
CONECT   87   13                                                            
CONECT   88   17                                                            
CONECT   89   17                                                            
CONECT   90   17                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   19                                                            
CONECT   94   21                                                            
CONECT   95   22                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   53                                                            
CONECT  123   54                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  278    0
END
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3D PDB for NP0021653 (Cycloheptamycin)

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SMILES for NP0021653 (Cycloheptamycin)
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0021653 (Cycloheptamycin)
InChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)/t26-,27+,28-,35-,36+,37-,38+,39-,40-,41+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[9-(Butan-2-yl)-8,14,17-trihydroxy-6-(1-hydroxypropyl)-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,11-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-7,13,16-trien-18-yl]-2-[(hydroxymethylidene)amino]-3-methylbutanimidateGenerator
Chemical FormulaC48H68N8O12
Average Mass949.1160 Da
Monoisotopic Mass948.49567 Da
IUPAC Name(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide
Traditional Name(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide
CAS Registry NumberNot Available
SMILES
CCC(C)C1N(C)C(=O)C(C)NC(=O)C(CC2=CC=C(OC)C=C2)NC(=O)C(NC(=O)C(NC=O)C(C)C)C(C)OC(=O)C(CC2=CNC3=C2C=C(OC)C=C3)N(C)C(=O)C(NC1=O)C(O)CC
InChI Identifier
InChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)
InChI KeyASSZAURWVSBFSV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.91ALOGPS
logP1.66ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.38ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area266.9 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity247.83 m³·mol⁻¹ChemAxon
Polarizability100.65 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028542  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14017877  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Qian Z, Antosch J, Wiese J, Imhoff JF, Fiedler HP, Pothig A, Gulder TAM: Structures and biological activities of cycloheptamycins A and B. Org Biomol Chem. 2019 Jul 21;17(27):6595-6600. doi: 10.1039/c9ob01261c. Epub 2019 Jun 27. [PubMed:31246217  ] 
  2. Godtfredsen WO, Vangedal S, Thomas DW: Cycloheptamycin, a new peptide antibiotic. Structure determination by mass spectrometry. Tetrahedron. 1970 Nov;26(21):4931-46. doi: 10.1016/s0040-4020(01)93145-x. [PubMed:5500058  ]