3D structure for PARPI F-18 (DB18657)

135390808
  -OEChem-10052315453D

58 62  0     0  0  0  0  0  0999 V2000
   -0.9337    3.9606   -2.4013 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -4.4058   -1.7533 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    4.7707    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    1.0152    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -4.2490   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.9126    0.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    1.1909    0.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399   -0.8461    0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -2.1053   -0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    3.4835    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.6029   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    2.4982    1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.6181    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    3.6461    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.5656    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    3.0354   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.7382    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    2.2653    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    1.6822    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.8582    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    3.2224   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -0.5395    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    1.8694   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    2.6395   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -1.4961    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -0.8041   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364   -1.9112    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.7861    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -1.1570    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -2.0429   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -3.1501    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -3.1203   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -3.7468    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -3.2159   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -2.1155    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -3.4070    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    4.4269    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    3.7022   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    1.7624   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.1936   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    2.3432    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.8954    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -0.3306   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.4173    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    2.1373    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    0.8420    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    1.3281    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.4306   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.7869   -3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.1039   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -1.8712    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.1809    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -2.0946   -2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -4.0635    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -4.7581    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   -2.2736   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -1.8566    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -4.1491    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 32  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 32  1  0  0  0  0
  9 56  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  2  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 35  1  0  0  0  0
 29 52  1  0  0  0  0
 30 34  2  0  0  0  0
 30 53  1  0  0  0  0
 31 34  1  0  0  0  0
 31 54  1  0  0  0  0
 33 36  1  0  0  0  0
 33 55  1  0  0  0  0
 35 36  2  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB18657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LTZZZXXIKHHTMO-GLOFJIOZSA-N/SDF?record_type=3d

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN(CC1)C(=O)C1=CC=C([18F])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22F2N4O3/c28-19-8-6-18(7-9-19)26(35)32-11-13-33(14-12-32)27(36)22-15-17(5-10-23(22)29)16-24-20-3-1-2-4-21(20)25(34)31-30-24/h1-10,15H,11-14,16H2,(H,31,34)/i28-1

> <INCHI_KEY>
LTZZZXXIKHHTMO-GLOFJIOZSA-N

> <FORMULA>
C27H22F2N4O3

> <MOLECULAR_WEIGHT>
487.497

> <EXACT_MASS>
487.168531414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5929092898335644

> <JCHEM_AVERAGE_POLARIZABILITY>
48.076679654995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-fluoro-3-{4-[4-(18F)fluorobenzoyl]piperazine-1-carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one

> <JCHEM_LOGP>
3.180958574666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962529272672535

> <JCHEM_PKA_STRONGEST_BASIC>
0.8440756003633745

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
131.01459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-fluoro-3-{4-[4-(18F)fluorobenzoyl]piperazine-1-carbonyl}phenyl)methyl]-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for PARPI F-18 (DB18657)

Structure for PARPI F-18 (DB18657)