Hmdb loader

Showing metabocard for Doxacurium chloride (HMDB0015266)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:55 UTC
HMDB IDHMDB0015266
Secondary Accession Numbers
  • HMDB15266
Metabolite Identification
Common NameDoxacurium chloride
DescriptionDoxacurium chloride is only found in individuals that have used or taken this drug. It is a long-acting, nondepolarizing skeletal muscle relaxant for intravenous administration.Doxacurium chloride binds competitively to cholinergic receptors on the motor end-plate to antagonize the action of acetylcholine, resulting in a block of neuromuscular transmission (non-depolarizing). This action is antagonized by acetylcholinesterase inhibitors, such as neostigmine.
Structure
Data?1582753277
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015266 (Doxacurium chloride)

1135
  Mrv0541 02231215162D          

 74 79  0  0  1  0            999 V2000
   15.1934    3.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   10.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    7.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632    4.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    9.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632    5.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    7.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    3.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   10.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   12.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    1.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   11.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    5.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    8.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    4.5677    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7867    8.8546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.7509    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  17   1  18   1
M  END
Download

3D MOL for HMDB0015266 (Doxacurium chloride)

HMDB0015266
     RDKit          3D
Doxacurium chloride
152157  0  0  0  0  0  0  0  0999 V2000
   -9.9365   -4.7814   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -4.2186   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2175   -3.3697    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0977   -2.7040    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710   -1.8284    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -1.2289    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    0.1116   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.2579   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -0.2872   -2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6509    1.6976   -1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7011    0.8555    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -0.9206   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.3094   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0140   -0.3774   -2.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2075   -0.0338   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9253   -2.4884   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185   -3.5346   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955   -1.1834   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9317   -1.2086    4.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  22   1  38   1
M  END
Download

3D SDF for HMDB0015266 (Doxacurium chloride)

1135
  Mrv0541 02231215162D          

 74 79  0  0  1  0            999 V2000
   15.1934    3.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 33  2  0  0  0  0
 25 37  1  0  0  0  0
 26 34  2  0  0  0  0
 26 38  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 45  2  0  0  0  0
 38 46  2  0  0  0  0
 39 49  2  0  0  0  0
 39 51  1  0  0  0  0
 40 50  2  0  0  0  0
 40 52  1  0  0  0  0
 41 47  2  0  0  0  0
 42 48  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  2  17   1  18   1
M  END
> <DATABASE_ID>
HMDB0015266

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2

> <INCHI_KEY>
GBLRQXKSCRCLBZ-UHFFFAOYSA-N

> <FORMULA>
C56H78N2O16

> <MOLECULAR_WEIGHT>
1035.2223

> <EXACT_MASS>
1034.535134458

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
113.06346991732062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
-2.491688721610156

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.00722596613584

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.405165974807876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127683187574672

> <JCHEM_POLAR_SURFACE_AREA>
163.36

> <JCHEM_REFRACTIVITY>
302.1498

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nuromax

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015266 (Doxacurium chloride)

HMDB0015266
     RDKit          3D
Doxacurium chloride
152157  0  0  0  0  0  0  0  0999 V2000
   -9.9365   -4.7814   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -4.2186   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2175   -3.3697    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0977   -2.7040    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710   -1.8284    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -1.2289    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    0.1116   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.2579   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -0.2872   -2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532   -0.1539   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608    0.5058   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0249    0.6089   -4.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9436    0.0988   -5.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4572    1.0420   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6509    1.6976   -1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6529    3.1049   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5516    0.9164   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9359    1.4864    0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7011    0.8555    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -0.9206   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.3094   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    0.5334   -0.8276 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.0746    1.9082   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.3280    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.1933    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.0535    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.1108    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -1.3778    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -1.7732    1.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -2.3465    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -2.5473    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.2833   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.2967    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.1805   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.2140   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.2216   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397    0.6796   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    1.2568    0.3369 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7630    1.0989    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    2.7539    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    3.5326    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    2.7043    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    3.1578    2.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171    2.3650    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865    2.7922    4.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    4.1326    5.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    1.0849    3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020    0.2269    3.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972    0.2266    3.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    0.5822    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1813   -0.7220    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   -1.7804    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    1.3744    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    1.0494   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    0.0258   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.0484   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    0.9833   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182    0.9117   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019    1.9405   -3.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589    3.1485   -3.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387   -0.2783   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140   -0.3774   -2.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2075   -0.0338   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -1.3250   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253   -2.4884   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185   -3.5346   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955   -1.1834   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7855   -1.6068    2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8879   -2.2553    2.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4375   -2.1600    3.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317   -1.2086    4.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6080   -3.1323    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7453   -3.8029    2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0110   -3.1332    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2078   -4.0380   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0384   -5.3640   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7919   -5.5318   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575   -2.8763   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -1.9705   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -1.1220    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5178    0.8566    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106   -0.5785   -4.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9607    0.1575   -6.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364   -0.9702   -5.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001    0.7550   -6.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5620    3.6049   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4770    3.1960   -3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7426    3.5057   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7599    1.2594    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8180   -0.2164    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2821    0.8831    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -2.0033   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.7876   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    0.3405   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -1.0942   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    2.1138   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    2.2006   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    2.5827   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.5427    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.7225    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    0.8953   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.2854    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    1.9118    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.3724    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -1.9632    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -3.3332    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -2.9509   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -3.2497    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.7075   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.6183   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    0.8891   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -0.7566   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -0.2152    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    1.3831    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.6331    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.0741    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    0.4860    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.9242    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    3.0175   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    4.2923    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    4.1471    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    4.1685    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6812    4.8637    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107    4.3437    6.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    4.1659    5.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742   -0.7576    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    0.3897    4.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449    1.0911    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -1.6235    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -2.7059    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -1.9987    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    2.0408   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.0067   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    0.2783   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    1.8661   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992    3.9633   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284    3.4887   -4.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8716    3.1459   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674    0.2205   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    0.8390   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876   -0.8560   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -3.8613   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -4.3973   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875   -3.1959    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -2.0628   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355   -0.9343    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7028   -0.4383    5.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9353   -0.9018    4.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8971   -1.8105    5.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8086   -3.7116    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2571   -3.0992    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9067   -2.1071    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  2  0
 61 62  1  0
 62 63  1  0
 61 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  2  0
  5 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 69 72  2  0
 72 73  1  0
 73 74  1  0
 72  3  1  0
 22  7  1  0
 54 38  1  0
 67 56  1  0
 17  8  2  0
 53 42  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  4 78  1  0
  6 79  1  0
  6 80  1  0
  7 81  1  0
 10 82  1  0
 13 83  1  0
 13 84  1  0
 13 85  1  0
 16 86  1  0
 16 87  1  0
 16 88  1  0
 19 89  1  0
 19 90  1  0
 19 91  1  0
 20 92  1  0
 20 93  1  0
 21 94  1  0
 21 95  1  0
 23 96  1  0
 23 97  1  0
 23 98  1  0
 24 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 26103  1  0
 26104  1  0
 30105  1  0
 30106  1  0
 31107  1  0
 31108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 39115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 43122  1  0
 46123  1  0
 46124  1  0
 46125  1  0
 49126  1  0
 49127  1  0
 49128  1  0
 52129  1  0
 52130  1  0
 52131  1  0
 54132  1  0
 55133  1  0
 55134  1  0
 57135  1  0
 60136  1  0
 60137  1  0
 60138  1  0
 63139  1  0
 63140  1  0
 63141  1  0
 66142  1  0
 66143  1  0
 66144  1  0
 67145  1  0
 68146  1  0
 71147  1  0
 71148  1  0
 71149  1  0
 74150  1  0
 74151  1  0
 74152  1  0
M  CHG  2  22   1  38   1
M  END
Download

PDB for HMDB0015266 (Doxacurium chloride)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1135                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.361   6.163   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.909  18.892   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.715  11.194   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.555  13.861   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.105   7.720   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.166  17.336   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.105  10.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.166  14.181   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.334   6.217   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.936  18.839   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.001   1.597   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.269  23.458   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.334   3.137   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.936  21.919   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.405   9.860   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      15.865  15.195   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      24.335   8.526   0.000  0.00  0.00           N+1
HETATM   18  N   UNK     0       8.935  16.529   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      25.668   7.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.602  17.299   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.335  10.067   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.935  14.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.795   8.526   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.475  16.529   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.002   8.526   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.268  16.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.668  10.837   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.602  14.219   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.565   7.193   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.705  17.862   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.668   6.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.602  18.839   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.002  10.067   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.268  14.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.025   9.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.245  15.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.379   7.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.891  17.352   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.335   5.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.935  19.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.379  10.890   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.891  14.165   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.485   9.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.785  15.195   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.774   8.494   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.496  16.561   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.774  10.099   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.496  14.956   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.335   3.907   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.935  21.148   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.001   6.217   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.269  18.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.668   5.447   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.602  19.608   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.001   3.137   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.269  21.919   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.668   3.907   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.602  21.148   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.686   5.378   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.584  19.677   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.175  11.194   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.095  13.861   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.405  12.528   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.865  12.528   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.441   8.484   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.828  16.571   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      31.099  12.414   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.171  12.641   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.000   5.447   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.270  19.608   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      24.335   0.827   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.935  24.228   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.334   1.597   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.936  23.458   0.000  0.00  0.00           C+0
CONECT    1   37   59                                                       
CONECT    2   38   60                                                       
CONECT    3   43   61                                                       
CONECT    4   44   62                                                       
CONECT    5   45   65                                                       
CONECT    6   46   66                                                       
CONECT    7   47   67                                                       
CONECT    8   48   68                                                       
CONECT    9   53   69                                                       
CONECT   10   54   70                                                       
CONECT   11   55   71                                                       
CONECT   12   56   72                                                       
CONECT   13   57   73                                                       
CONECT   14   58   74                                                       
CONECT   15   61                                                            
CONECT   16   62                                                            
CONECT   17   19   21   23   29                                             
CONECT   18   20   22   24   30                                             
CONECT   19   17   25   31                                                  
CONECT   20   18   26   32                                                  
CONECT   21   17   27                                                       
CONECT   22   18   28                                                       
CONECT   23   17   35                                                       
CONECT   24   18   36                                                       
CONECT   25   19   33   37                                                  
CONECT   26   20   34   38                                                  
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19   39                                                       
CONECT   32   20   40                                                       
CONECT   33   25   27   41                                                  
CONECT   34   26   28   42                                                  
CONECT   35   23   43                                                       
CONECT   36   24   44                                                       
CONECT   37    1   25   45                                                  
CONECT   38    2   26   46                                                  
CONECT   39   31   49   51                                                  
CONECT   40   32   50   52                                                  
CONECT   41   33   47                                                       
CONECT   42   34   48                                                       
CONECT   43    3   35                                                       
CONECT   44    4   36                                                       
CONECT   45    5   37   47                                                  
CONECT   46    6   38   48                                                  
CONECT   47    7   41   45                                                  
CONECT   48    8   42   46                                                  
CONECT   49   39   55                                                       
CONECT   50   40   56                                                       
CONECT   51   39   53                                                       
CONECT   52   40   54                                                       
CONECT   53    9   51   57                                                  
CONECT   54   10   52   58                                                  
CONECT   55   11   49   57                                                  
CONECT   56   12   50   58                                                  
CONECT   57   13   53   55                                                  
CONECT   58   14   54   56                                                  
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3   15   63                                                  
CONECT   62    4   16   64                                                  
CONECT   63   61   64                                                       
CONECT   64   62   63                                                       
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END
Download

3D PDB for HMDB0015266 (Doxacurium chloride)

COMPND    HMDB0015266
HETATM    1  C1  UNL     1      -9.937  -4.781  -1.403  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.969  -4.219  -0.135  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.217  -3.370   0.568  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.098  -2.704   0.133  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.371  -1.828   0.940  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.156  -1.229   0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.351   0.112  -0.224  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.353   0.258  -1.288  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.044  -0.287  -2.531  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.953  -0.154  -3.551  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.161   0.506  -3.385  1.00  0.00           C  
HETATM   12  O2  UNL     1     -10.025   0.609  -4.439  1.00  0.00           O  
HETATM   13  C11 UNL     1      -9.944   0.099  -5.721  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.457   1.042  -2.155  1.00  0.00           C  
HETATM   15  O3  UNL     1     -10.651   1.698  -1.979  1.00  0.00           O  
HETATM   16  C13 UNL     1     -10.653   3.105  -2.249  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.552   0.916  -1.108  1.00  0.00           C  
HETATM   18  O4  UNL     1      -8.936   1.486   0.091  1.00  0.00           O  
HETATM   19  C15 UNL     1      -9.701   0.855   1.085  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.722  -0.921  -2.732  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.652  -0.309  -1.905  1.00  0.00           C  
HETATM   22  N1  UNL     1      -5.052   0.533  -0.828  1.00  0.00           N1+
HETATM   23  C18 UNL     1      -5.075   1.908  -1.173  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.062   0.328   0.245  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.875   1.193   0.074  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.868   1.053   1.156  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.250  -0.111   1.324  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.396  -1.378   1.663  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.558  -1.773   1.997  1.00  0.00           O  
HETATM   30  C23 UNL     1      -0.265  -2.346   1.670  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.385  -2.547   0.371  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.050  -1.283  -0.110  1.00  0.00           C  
HETATM   33  O7  UNL     1       1.072  -0.297   0.636  1.00  0.00           O  
HETATM   34  O8  UNL     1       1.629  -1.180  -1.333  1.00  0.00           O  
HETATM   35  C26 UNL     1       2.287  -0.214  -2.007  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.693   0.222  -1.608  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.840   0.680  -0.239  1.00  0.00           C  
HETATM   38  N2  UNL     1       4.967   1.257   0.337  1.00  0.00           N1+
HETATM   39  C29 UNL     1       4.763   1.099   1.806  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.746   2.754   0.191  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.846   3.533   0.817  1.00  0.00           C  
HETATM   42  C32 UNL     1       6.764   2.704   1.638  1.00  0.00           C  
HETATM   43  C33 UNL     1       7.302   3.158   2.802  1.00  0.00           C  
HETATM   44  C34 UNL     1       8.117   2.365   3.581  1.00  0.00           C  
HETATM   45  O9  UNL     1       8.686   2.792   4.788  1.00  0.00           O  
HETATM   46  C35 UNL     1       8.389   4.133   5.217  1.00  0.00           C  
HETATM   47  C36 UNL     1       8.398   1.085   3.179  1.00  0.00           C  
HETATM   48  O10 UNL     1       9.202   0.227   3.902  1.00  0.00           O  
HETATM   49  C37 UNL     1      10.597   0.227   3.753  1.00  0.00           C  
HETATM   50  C38 UNL     1       7.856   0.582   1.974  1.00  0.00           C  
HETATM   51  O11 UNL     1       8.181  -0.722   1.642  1.00  0.00           O  
HETATM   52  C39 UNL     1       7.371  -1.780   2.086  1.00  0.00           C  
HETATM   53  C40 UNL     1       7.060   1.374   1.225  1.00  0.00           C  
HETATM   54  C41 UNL     1       6.334   1.049  -0.022  1.00  0.00           C  
HETATM   55  C42 UNL     1       6.719   0.026  -0.953  1.00  0.00           C  
HETATM   56  C43 UNL     1       8.153  -0.048  -1.319  1.00  0.00           C  
HETATM   57  C44 UNL     1       8.759   0.983  -2.033  1.00  0.00           C  
HETATM   58  C45 UNL     1      10.018   0.912  -2.534  1.00  0.00           C  
HETATM   59  O12 UNL     1      10.602   1.941  -3.235  1.00  0.00           O  
HETATM   60  C46 UNL     1       9.959   3.149  -3.505  1.00  0.00           C  
HETATM   61  C47 UNL     1      10.739  -0.278  -2.311  1.00  0.00           C  
HETATM   62  O13 UNL     1      12.014  -0.377  -2.811  1.00  0.00           O  
HETATM   63  C48 UNL     1      13.208  -0.034  -2.188  1.00  0.00           C  
HETATM   64  C49 UNL     1      10.179  -1.325  -1.609  1.00  0.00           C  
HETATM   65  O14 UNL     1      10.925  -2.488  -1.402  1.00  0.00           O  
HETATM   66  C50 UNL     1      10.319  -3.535  -0.670  1.00  0.00           C  
HETATM   67  C51 UNL     1       8.895  -1.183  -1.128  1.00  0.00           C  
HETATM   68  C52 UNL     1      -7.786  -1.607   2.247  1.00  0.00           C  
HETATM   69  C53 UNL     1      -8.888  -2.255   2.707  1.00  0.00           C  
HETATM   70  O15 UNL     1      -9.437  -2.160   3.967  1.00  0.00           O  
HETATM   71  C54 UNL     1      -8.932  -1.209   4.964  1.00  0.00           C  
HETATM   72  C55 UNL     1      -9.608  -3.132   1.884  1.00  0.00           C  
HETATM   73  O16 UNL     1     -10.745  -3.803   2.348  1.00  0.00           O  
HETATM   74  C56 UNL     1     -12.011  -3.133   2.166  1.00  0.00           C  
HETATM   75  H1  UNL     1     -10.208  -4.038  -2.156  1.00  0.00           H  
HETATM   76  H2  UNL     1      -9.038  -5.364  -1.604  1.00  0.00           H  
HETATM   77  H3  UNL     1     -10.792  -5.532  -1.425  1.00  0.00           H  
HETATM   78  H4  UNL     1      -7.758  -2.876  -0.900  1.00  0.00           H  
HETATM   79  H5  UNL     1      -5.636  -1.970  -0.293  1.00  0.00           H  
HETATM   80  H6  UNL     1      -5.440  -1.122   1.249  1.00  0.00           H  
HETATM   81  H7  UNL     1      -6.518   0.857   0.570  1.00  0.00           H  
HETATM   82  H8  UNL     1      -7.711  -0.579  -4.524  1.00  0.00           H  
HETATM   83  H9  UNL     1     -10.961   0.158  -6.224  1.00  0.00           H  
HETATM   84  H10 UNL     1      -9.636  -0.970  -5.718  1.00  0.00           H  
HETATM   85  H11 UNL     1      -9.300   0.755  -6.326  1.00  0.00           H  
HETATM   86  H12 UNL     1     -11.562   3.605  -1.914  1.00  0.00           H  
HETATM   87  H13 UNL     1     -10.477   3.196  -3.344  1.00  0.00           H  
HETATM   88  H14 UNL     1      -9.743   3.506  -1.770  1.00  0.00           H  
HETATM   89  H15 UNL     1     -10.760   1.259   1.113  1.00  0.00           H  
HETATM   90  H16 UNL     1      -9.818  -0.216   0.749  1.00  0.00           H  
HETATM   91  H17 UNL     1      -9.282   0.883   2.088  1.00  0.00           H  
HETATM   92  H18 UNL     1      -5.797  -2.003  -2.575  1.00  0.00           H  
HETATM   93  H19 UNL     1      -5.517  -0.788  -3.843  1.00  0.00           H  
HETATM   94  H20 UNL     1      -4.041   0.340  -2.602  1.00  0.00           H  
HETATM   95  H21 UNL     1      -3.901  -1.094  -1.579  1.00  0.00           H  
HETATM   96  H22 UNL     1      -4.150   2.114  -1.786  1.00  0.00           H  
HETATM   97  H23 UNL     1      -5.907   2.201  -1.836  1.00  0.00           H  
HETATM   98  H24 UNL     1      -5.104   2.583  -0.294  1.00  0.00           H  
HETATM   99  H25 UNL     1      -4.487   0.543   1.244  1.00  0.00           H  
HETATM  100  H26 UNL     1      -3.745  -0.722   0.157  1.00  0.00           H  
HETATM  101  H27 UNL     1      -2.331   0.895  -0.885  1.00  0.00           H  
HETATM  102  H28 UNL     1      -3.129   2.285   0.012  1.00  0.00           H  
HETATM  103  H29 UNL     1      -1.103   1.912   1.024  1.00  0.00           H  
HETATM  104  H30 UNL     1      -2.361   1.372   2.158  1.00  0.00           H  
HETATM  105  H31 UNL     1       0.486  -1.963   2.426  1.00  0.00           H  
HETATM  106  H32 UNL     1      -0.611  -3.333   2.076  1.00  0.00           H  
HETATM  107  H33 UNL     1      -0.259  -2.951  -0.427  1.00  0.00           H  
HETATM  108  H34 UNL     1       1.267  -3.250   0.520  1.00  0.00           H  
HETATM  109  H35 UNL     1       1.662   0.707  -2.217  1.00  0.00           H  
HETATM  110  H36 UNL     1       2.438  -0.618  -3.078  1.00  0.00           H  
HETATM  111  H37 UNL     1       4.107   0.889  -2.393  1.00  0.00           H  
HETATM  112  H38 UNL     1       4.269  -0.757  -1.715  1.00  0.00           H  
HETATM  113  H39 UNL     1       3.590  -0.215   0.484  1.00  0.00           H  
HETATM  114  H40 UNL     1       2.969   1.383   0.005  1.00  0.00           H  
HETATM  115  H41 UNL     1       5.581   0.633   2.321  1.00  0.00           H  
HETATM  116  H42 UNL     1       4.535   2.074   2.251  1.00  0.00           H  
HETATM  117  H43 UNL     1       3.818   0.486   1.983  1.00  0.00           H  
HETATM  118  H44 UNL     1       3.789   2.924   0.692  1.00  0.00           H  
HETATM  119  H45 UNL     1       4.665   3.017  -0.862  1.00  0.00           H  
HETATM  120  H46 UNL     1       5.399   4.292   1.527  1.00  0.00           H  
HETATM  121  H47 UNL     1       6.429   4.147   0.111  1.00  0.00           H  
HETATM  122  H48 UNL     1       7.090   4.168   3.136  1.00  0.00           H  
HETATM  123  H49 UNL     1       8.681   4.864   4.443  1.00  0.00           H  
HETATM  124  H50 UNL     1       8.811   4.344   6.205  1.00  0.00           H  
HETATM  125  H51 UNL     1       7.254   4.166   5.204  1.00  0.00           H  
HETATM  126  H52 UNL     1      10.974  -0.758   3.374  1.00  0.00           H  
HETATM  127  H53 UNL     1      11.004   0.390   4.799  1.00  0.00           H  
HETATM  128  H54 UNL     1      10.945   1.091   3.179  1.00  0.00           H  
HETATM  129  H55 UNL     1       6.990  -1.624   3.117  1.00  0.00           H  
HETATM  130  H56 UNL     1       8.022  -2.706   2.160  1.00  0.00           H  
HETATM  131  H57 UNL     1       6.501  -1.999   1.426  1.00  0.00           H  
HETATM  132  H58 UNL     1       6.564   2.041  -0.658  1.00  0.00           H  
HETATM  133  H59 UNL     1       6.323  -1.007  -0.736  1.00  0.00           H  
HETATM  134  H60 UNL     1       6.243   0.278  -1.962  1.00  0.00           H  
HETATM  135  H61 UNL     1       8.113   1.866  -2.145  1.00  0.00           H  
HETATM  136  H62 UNL     1      10.399   3.963  -2.865  1.00  0.00           H  
HETATM  137  H63 UNL     1      10.128   3.489  -4.564  1.00  0.00           H  
HETATM  138  H64 UNL     1       8.872   3.146  -3.383  1.00  0.00           H  
HETATM  139  H65 UNL     1      13.967   0.220  -2.990  1.00  0.00           H  
HETATM  140  H66 UNL     1      13.092   0.839  -1.538  1.00  0.00           H  
HETATM  141  H67 UNL     1      13.588  -0.856  -1.534  1.00  0.00           H  
HETATM  142  H68 UNL     1       9.342  -3.861  -1.089  1.00  0.00           H  
HETATM  143  H69 UNL     1      11.014  -4.397  -0.546  1.00  0.00           H  
HETATM  144  H70 UNL     1      10.087  -3.196   0.387  1.00  0.00           H  
HETATM  145  H71 UNL     1       8.498  -2.063  -0.599  1.00  0.00           H  
HETATM  146  H72 UNL     1      -7.236  -0.934   2.863  1.00  0.00           H  
HETATM  147  H73 UNL     1      -9.703  -0.438   5.048  1.00  0.00           H  
HETATM  148  H74 UNL     1      -7.935  -0.902   4.680  1.00  0.00           H  
HETATM  149  H75 UNL     1      -8.897  -1.810   5.912  1.00  0.00           H  
HETATM  150  H76 UNL     1     -12.809  -3.712   2.675  1.00  0.00           H  
HETATM  151  H77 UNL     1     -12.257  -3.099   1.080  1.00  0.00           H  
HETATM  152  H78 UNL     1     -11.907  -2.107   2.522  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3
CONECT    3    4    4   72
CONECT    4    5   78
CONECT    5    6   68   68
CONECT    6    7   79   80
CONECT    7    8   22   81
CONECT    8    9   17   17
CONECT    9   10   10   20
CONECT   10   11   82
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   83   84   85
CONECT   14   15   17
CONECT   15   16
CONECT   16   86   87   88
CONECT   17   18
CONECT   18   19
CONECT   19   89   90   91
CONECT   20   21   92   93
CONECT   21   22   94   95
CONECT   22   23   24
CONECT   23   96   97   98
CONECT   24   25   99  100
CONECT   25   26  101  102
CONECT   26   27  103  104
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  105  106
CONECT   31   32  107  108
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39   40   54
CONECT   39  115  116  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42   43   43   53
CONECT   43   44  122
CONECT   44   45   47   47
CONECT   45   46
CONECT   46  123  124  125
CONECT   47   48   50
CONECT   48   49
CONECT   49  126  127  128
CONECT   50   51   53   53
CONECT   51   52
CONECT   52  129  130  131
CONECT   53   54
CONECT   54   55  132
CONECT   55   56  133  134
CONECT   56   57   57   67
CONECT   57   58  135
CONECT   58   59   61   61
CONECT   59   60
CONECT   60  136  137  138
CONECT   61   62   64
CONECT   62   63
CONECT   63  139  140  141
CONECT   64   65   67   67
CONECT   65   66
CONECT   66  142  143  144
CONECT   67  145
CONECT   68   69  146
CONECT   69   70   72   72
CONECT   70   71
CONECT   71  147  148  149
CONECT   72   73
CONECT   73   74
CONECT   74  150  151  152
END
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SMILES for HMDB0015266 (Doxacurium chloride)

COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC
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INCHI for HMDB0015266 (Doxacurium chloride)

InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BW-a938UHMDB
BW-a-938UHMDB
NuromaxHMDB
BW a938UHMDB
BW-a 938UHMDB
Doxacurium chlorideMeSH
2,2'-((1,4-Dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl))bis(6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium) dichlorideMeSH
Chemical FormulaC56H78N2O16
Average Molecular Weight1035.2223
Monoisotopic Molecular Weight1034.535134458
IUPAC Name6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
Traditional Namenuromax
CAS Registry Number106819-53-8
SMILES
COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2
InChI KeyGBLRQXKSCRCLBZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Tetrahydroisoquinoline
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Fatty acid ester
  • Aralkylamine
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Benzenoid
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic salt
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.0e-05 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.0e-05 g/LALOGPS
logP3.44ALOGPS
logP-2.5ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area163.36 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity302.15 m³·mol⁻¹ChemAxon
Polarizability113.06 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.52630932474
DeepCCS[M-H]-308.63130932474
DeepCCS[M-2H]-342.40830932474
DeepCCS[M+Na]+316.34330932474
AllCCS[M+H]+360.832859911
AllCCS[M+H-H2O]+360.632859911
AllCCS[M+NH4]+361.032859911
AllCCS[M+Na]+361.132859911
AllCCS[M-H]-258.132859911
AllCCS[M+Na-2H]-259.632859911
AllCCS[M+HCOO]-261.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01135 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01135 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID54249
KEGG Compound IDC07549
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDoxacurium chloride
METLIN IDNot Available
PubChem Compound60169
PDB IDNot Available
ChEBI ID4707
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Martinez EA, Wooldridge AA, Hartsfield SM, Mealey KL: Neuromuscular effects of doxacurium chloride in isoflurane-anesthetized dogs. Vet Surg. 1998 May-Jun;27(3):279-83. [PubMed:9605239 ]

Enzymes

Enzyme Details
1. Cholinesterase
General function:
Involved in carboxylesterase activity
Specific function:
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:
BCHE
Uniprot ID:
P06276
Molecular weight:
68417.575
References
  1. Basta SJ, Savarese JJ, Ali HH, Embree PB, Schwartz AF, Rudd GD, Wastila WB: Clinical pharmacology of doxacurium chloride. A new long-acting nondepolarizing muscle relaxant. Anesthesiology. 1988 Oct;69(4):478-86. [PubMed:2972233 ]
  2. Dresner DL, Basta SJ, Ali HH, Schwartz AF, Embree PB, Wargin WA, Lai AA, Brady KA, Savarese JJ: Pharmacokinetics and pharmacodynamics of doxacurium in young and elderly patients during isoflurane anesthesia. Anesth Analg. 1990 Nov;71(5):498-502. [PubMed:2145783 ]
Enzyme Details
2. Muscarinic acetylcholine receptor M2
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:
CHRM2
Uniprot ID:
P08172
Molecular weight:
51714.6
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Hou VY, Hirshman CA, Emala CW: Neuromuscular relaxants as antagonists for M2 and M3 muscarinic receptors. Anesthesiology. 1998 Mar;88(3):744-50. [PubMed:9523819 ]
Enzyme Details
3. Neuronal acetylcholine receptor subunit alpha-2
General function:
Involved in extracellular ligand-gated ion channel activity
Specific function:
After binding acetylcholine, the AChR responds by an extensive change in conformation that affects all subunits and leads to opening of an ion-conducting channel across the plasma membrane
Gene Name:
CHRNA2
Uniprot ID:
Q15822
Molecular weight:
59764.8
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
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