三维结构Bioallethrin(DB13746)

11442   -OEChem-06282220273D   48 49  0     1  0  0  0  0  0999 V2000     0.3574    0.2608   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0    -0.7812   -1.0632   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0     3.8904   -2.3033    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0    -2.7396    1.1291    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0    -3.2863   -0.2115   -0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0    -1.9326   -0.1027    0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0    -2.3787    2.0712   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0    -3.2616    1.8108    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0    -4.3401   -0.8370    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0    -0.7456   -0.3732   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0    -5.6702   -0.6622    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0     1.5604    0.0870   -0.8148 C   0  0  2  0  0  0  0  0  0  0  0  0    -6.6336   -1.3893    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0    -6.3061    0.2499   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0     1.9992   -1.3721   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0     2.6710    0.8420   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0     3.6409    0.0658    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0     3.2506   -1.3208    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0     2.5938    2.3324   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0     4.8816    0.3795    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0     6.0625    0.5800    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0     7.1678   -0.1733    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0    -3.3427   -0.4410   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0    -1.8007   -0.4461    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0    -2.1044    1.5607   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0    -3.2243    2.7277   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0    -1.5336    2.7022   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0    -2.5586    2.5820    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0    -4.2186    2.3002    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0    -3.4126    1.1315    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0    -4.0003   -1.5368    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0     1.4231    0.4430   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0    -7.2358   -0.6733    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0    -7.3068   -2.0147    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0    -6.1246   -2.0398    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0    -6.9714   -0.3199   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0    -6.8963    1.0205   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0    -5.5748    0.7599   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0     2.2613   -1.7288   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0     1.2862   -2.0499   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0     2.5199    2.7438   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0     3.4743    2.7767    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0     1.7134    2.6494    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0     4.7437    1.2962    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0     5.0826   -0.4066    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0     6.0142    1.4020   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0     7.9886    0.0307   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0     7.2726   -1.0010    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0   1 10  1  0  0  0  0   1 12  1  0  0  0  0   2 10  2  0  0  0  0   3 18  2  0  0  0  0   4  5  1  0  0  0  0   4  6  1  0  0  0  0   4  7  1  0  0  0  0   4  8  1  0  0  0  0   5  6  1  0  0  0  0   5  9  1  0  0  0  0   5 23  1  0  0  0  0   6 10  1  0  0  0  0   6 24  1  0  0  0  0   7 25  1  0  0  0  0   7 26  1  0  0  0  0   7 27  1  0  0  0  0   8 28  1  0  0  0  0   8 29  1  0  0  0  0   8 30  1  0  0  0  0   9 11  2  0  0  0  0   9 31  1  0  0  0  0  11 13  1  0  0  0  0  11 14  1  0  0  0  0  12 15  1  0  0  0  0  12 16  1  0  0  0  0  12 32  1  0  0  0  0  13 33  1  0  0  0  0  13 34  1  0  0  0  0  13 35  1  0  0  0  0  14 36  1  0  0  0  0  14 37  1  0  0  0  0  14 38  1  0  0  0  0  15 18  1  0  0  0  0  15 39  1  0  0  0  0  15 40  1  0  0  0  0  16 17  2  0  0  0  0  16 19  1  0  0  0  0  17 18  1  0  0  0  0  17 20  1  0  0  0  0  19 41  1  0  0  0  0  19 42  1  0  0  0  0  19 43  1  0  0  0  0  20 21  1  0  0  0  0  20 44  1  0  0  0  0  20 45  1  0  0  0  0  21 22  2  0  0  0  0  21 46  1  0  0  0  0  22 47  1  0  0  0  0  22 48  1  0  0  0  0 M  END > <DATABASE_ID> DB13746  > <DATABASE_NAME> drugbank  > <ORIGINAL_SOURCE> PUBCHEM  > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZCVAOQKBXKSDMS-UHFFFAOYSA-N/SDF?record_type=3d  > <SMILES> CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C  > <INCHI_IDENTIFIER> InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3  > <INCHI_KEY> ZCVAOQKBXKSDMS-UHFFFAOYSA-N  > <FORMULA> C19H26O3  > <MOLECULAR_WEIGHT> 302.414  > <EXACT_MASS> 302.188194697  > <JCHEM_ACCEPTOR_COUNT> 2  > <JCHEM_ATOM_COUNT> 48  > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> -3.3978409609868073e-13  > <JCHEM_AVERAGE_POLARIZABILITY> 34.5588698944844  > <JCHEM_BIOAVAILABILITY> 1  > <JCHEM_DONOR_COUNT> 0  > <JCHEM_FORMAL_CHARGE> 0  > <JCHEM_GHOSE_FILTER> 1  > <JCHEM_IUPAC> 2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate  > <JCHEM_LOGP> 4.056190477666667  > <JCHEM_MDDR_LIKE_RULE> 0  > <JCHEM_NEUTRAL_CHARGE> 0  > <JCHEM_NUMBER_OF_RINGS> 2  > <JCHEM_PHYSIOLOGICAL_CHARGE> 0  > <JCHEM_PKA_STRONGEST_ACIDIC> 19.468797092536356  > <JCHEM_PKA_STRONGEST_BASIC> -5.948486023212152  > <JCHEM_POLAR_SURFACE_AREA> 43.370000000000005  > <JCHEM_REFRACTIVITY> 88.70999999999998  > <JCHEM_ROTATABLE_BOND_COUNT> 6  > <JCHEM_RULE_OF_FIVE> 1  > <JCHEM_TRADITIONAL_IUPAC> pyrethrin  > <JCHEM_VEBER_RULE> 0  $$$$

相似结构

Viewer电源3dmol.js

Nicholas Regos和David Koes
3Dmol.js:用WebGL实现分子可视化
生物信息学(2015年)31(8):1322-1324doi:10.1093/生物信息学/btu829

三维结构Bioallethrin(DB13746)

Bioallethrin结构(DB13746)