3D structure for Delamanid (DB11637)

6480466
  -OEChem-04201811273D

63 67  0     1  0  0  0  0  0999 V2000
   10.5140   -0.4763    0.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0004    0.3695   -0.7757 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6322   -1.1676   -1.5110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801   -1.0273   -1.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.0753    1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -2.3120    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8789    3.4282    1.0132 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2719    3.1074   -1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    0.9337   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.4844    0.4643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.0719    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644    0.9260   -1.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7027    2.7714   -0.0502 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4571   -1.7330   -0.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8039    0.3478    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    1.3176    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.7163    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.5894   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.4456    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6260   -0.9763    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -1.7019   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9675   -3.1700   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -0.9440    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -0.0155   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510    1.1229    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -1.4425    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -0.9037   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -1.8605    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8615    1.6505   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -1.9007    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.3619   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779    1.0403    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.1789    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    2.2237    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971   -0.2147   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    2.1879   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    0.9688   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345   -0.0991   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -0.1416   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    1.8834    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    2.0630   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.4351    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -0.2456    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.3277   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.1722   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -2.0459    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.1438    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069   -1.5726    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.5163    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117   -2.2375   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -0.6528   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0308   -3.1875   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -3.7525    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -3.6761   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0580    1.4083    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -1.4686    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.5423   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -2.2846    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.3427   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -1.1092    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    3.1760    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.1877   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    3.1129   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 29  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
M  CHG  2   7  -1  13   1
M  END
> <DATABASE_ID>
DB11637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN2C=C(N=C2O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1

> <INCHI_KEY>
XDAOLTSRNUSPPH-XMMPIXPASA-N

> <FORMULA>
C25H25F3N4O6

> <MOLECULAR_WEIGHT>
534.492

> <EXACT_MASS>
534.17261903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59129103689365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R)-2-methyl-6-nitro-2H,3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy}phenyl)-4-[4-(trifluoromethoxy)phenoxy]piperidine

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.143707376000002

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.5102137247117415

> <JCHEM_POLAR_SURFACE_AREA>
101.11999999999999

> <JCHEM_REFRACTIVITY>
124.85470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delamanid

> <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 Delamanid (DB11637)

Structure for Delamanid (DB11637)