3D structure for (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE (DB08674)

23646577
  -OEChem-10051721253D

54 59  0     1  0  0  0  0  0999 V2000
   -0.2308    0.9306   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.5810    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.5008   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    2.3369    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.1635    0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.7440   -0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -4.6782   -1.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.9750   -0.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1625    3.9051    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    3.8712    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.9643   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.8712   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.6224   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.4743    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    1.1245   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    2.6570   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -0.1104    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.3719    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.4884    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    2.0731   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    0.6985   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.4558   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.7481    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.4913    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4063    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.0209    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -2.3082    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.6058    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.4155    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -2.1177   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -3.0999   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -2.9530   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -3.9715   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    3.5338   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    4.9157    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    3.5088    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    4.1221    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    4.5348   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    3.0600    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    2.2920   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.7674   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    3.7272   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.0632    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.3193    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.0635    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    2.6894   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273    0.2672   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    2.1720   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -1.9444    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -0.7188    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -3.3700    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.1016    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.0289   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -3.4847   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  2  0  0  0  0
  7 33  3  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08674

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCN(C1=O)C1=C3C=C(OC4=C(C=CC(CN5C=NC=C5CN2)=C4)C#N)C=CC3=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1

> <INCHI_KEY>
USPFJPDEADLGIG-HSZRJFAPSA-N

> <FORMULA>
C26H21N5O2

> <MOLECULAR_WEIGHT>
435.4772

> <EXACT_MASS>
435.169524941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2840741179949888

> <JCHEM_AVERAGE_POLARIZABILITY>
44.65116494198129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5306315993333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.648719054654247

> <JCHEM_PKA_STRONGEST_BASIC>
6.564520085013101

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
124.12169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE (DB08674)

Structure for (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE (DB08674)