3D structure for (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE (DB08676)

Mrv1718003261822392D

37 42  0  0  0  0            999 V2000
   -3.4566    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    3.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -2.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2388    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    2.8658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0334    1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -3.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    2.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    2.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -2.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 18  4  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  2  0  0  0  0
 22  7  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 23 19  2  0  0  0  0
 24  9  1  0  0  0  0
 25  3  2  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 14  3  0  0  0  0
 29 15  1  0  0  0  0
 29 17  2  0  0  0  0
 30 10  1  0  0  0  0
 24 30  1  0  0  0  0
 31 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 11  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
 20 35  1  1  0  0  0
 24 36  1  1  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08676

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCN(C1=O)C1=CC=CC3=C1C=C(OC1([H])CC(CN4C=NC=C4CCN2)=CC[C@]1([H])C#N)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1

> <INCHI_KEY>
GBEQWWUQNVMGMR-LLHWJCAFSA-N

> <FORMULA>
C27H27N5O2

> <MOLECULAR_WEIGHT>
453.5356

> <EXACT_MASS>
453.216475133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58303526488989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,18R)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(27),9,11,15,21(29),22,24(28),25-octaene-18-carbonitrile

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.680426298666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.658688223153526

> <JCHEM_PKA_STRONGEST_BASIC>
7.609149944931755

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
129.9247

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,18R)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(27),9,11,15,21(29),22,24(28),25-octaene-18-carbonitrile

> <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 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE (DB08676)

Structure for (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE (DB08676)