3D structure for BMS-986278 (DB18011)

132232205
  -OEChem-09062317033D

63 65  0     1  0  0  0  0  0999 V2000
    2.2813   -1.0400    1.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.0718   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.9343   -2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.2572   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    2.9546    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.8913    1.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -1.6149   -0.6907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -3.0021   -0.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -2.8306   -1.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    3.3555   -0.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -0.7028   -0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2204   -0.4241    0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4176   -1.3555    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.6666    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.9099    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    1.5843    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -0.5959   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2621    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.7005    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.0715    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -2.2912   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -1.6838    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.1765    3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -1.8752   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -0.9758   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    0.3732    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.8283   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536   -1.1396   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    2.2832   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    2.5544    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    4.7696   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.7497   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.3707   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2073   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.6544    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -2.2887    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    1.1747   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    0.5146    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    0.7547    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.5735    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    2.5055    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.8785   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.0065   -3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.5442   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.9211   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.0768    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.4936    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.3579    3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655    0.7859    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.3318    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    3.6268   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    2.0353   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    3.0700   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.4842   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -0.2246   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.8993   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888   -0.9499    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    4.9464    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    5.0708    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    5.3630   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    1.3987   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.9117   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.5301   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN(C)C(=O)OCC1=C(N=NN1C)C1=CC=C(O[C@H]2CCC[C@@H](C2)C(O)=O)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O5/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29)/t15-,16-/m0/s1

> <INCHI_KEY>
UEUNDURNLYLSNB-HOTGVXAUSA-N

> <FORMULA>
C22H31N5O5

> <MOLECULAR_WEIGHT>
445.52

> <EXACT_MASS>
445.232519118

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0298074935643136

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32623041809146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S)-3-({2-methyl-6-[1-methyl-5-({[methyl(propyl)carbamoyl]oxy}methyl)-1H-1,2,3-triazol-4-yl]pyridin-3-yl}oxy)cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
2.4806275427621567

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3129560978325445

> <JCHEM_PKA_STRONGEST_BASIC>
3.261852056943055

> <JCHEM_POLAR_SURFACE_AREA>
119.67

> <JCHEM_REFRACTIVITY>
127.45009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-3-({2-methyl-6-[1-methyl-5-({[methyl(propyl)carbamoyl]oxy}methyl)-1,2,3-triazol-4-yl]pyridin-3-yl}oxy)cyclohexane-1-carboxylic 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 BMS-986278 (DB18011)

Structure for BMS-986278 (DB18011)