3D structure for (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione (DB07156)

24808489
  -OEChem-01032017293D

47 50  0     0  0  0  0  0  0999 V2000
    4.1679    4.5213    0.3565 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -2.8943   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -1.9001   -0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491    0.1127   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -1.0925    0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -2.3545   -0.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5820   -0.0352    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    1.3437   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2049    0.3353   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811    1.2386   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    0.1532    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.1733    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.4970    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.8450    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.7841    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -1.8024    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    0.5396    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.5798    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.3966   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -0.0599   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.2575    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -2.0388   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.7789    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -1.5002   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8357   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    2.6700    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    2.1987   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8468   -1.0544    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9294    0.6590    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    2.2391   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    1.4166   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3752   -0.5585   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1672    0.8405   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    2.2224   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    0.7814   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    1.1118    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -0.5966    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -2.2996    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    1.8805    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -2.8382    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    1.3754    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -2.0796    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.7781    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.1923    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775    0.4883   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -3.3408   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    2.8773   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=CC=C2C(=O)NC(=O)\C(=C/NC3=CC=C(CN4CCCC4)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-

> <INCHI_KEY>
JFEKAVPMVOLVTH-UNOMPAQXSA-N

> <FORMULA>
C21H20BrN3O2

> <MOLECULAR_WEIGHT>
426.306

> <EXACT_MASS>
425.073889546

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9497907454868287

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96136485630933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-bromo-4-[({4-[(pyrrolidin-1-yl)methyl]phenyl}amino)methylidene]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

> <JCHEM_LOGP>
1.9973665258550164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.84869427865278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.312447986339867

> <JCHEM_PKA_STRONGEST_BASIC>
9.423590160694394

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
111.41879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <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 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione (DB07156)

Structure for (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione (DB07156)