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Showing metabocard for Mivacurium (HMDB0015357)

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enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015357
Secondary Accession Numbers
  • HMDB15357
Metabolite Identification
Common NameMivacurium
DescriptionMivacurium, also known as BW B1090U or mivacron, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Both mivacurium and doxacurium are descendants of early vigorous attempts to synthesize potent non-depolarizing agents with pharmacophores derived from cross-combinations of the non-depolarizing agent, laudexium, and the well-known depolarizing agent, succinylcholine (suxamethonium chloride). Mivacurium did not exhibit the ultra-short duration of action seen with BW785U; whereas, BW A444U produced an intermediate duration of action. Like other non-depolarizing neuromuscular blockers, the pharmacological action of mivacurium is antagonism to nicotinic acetylcholine receptors. Mivacurium is a drug which is used for inpatients and outpatients, as an adjunct to general anesthesia, to facilitate tracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation. Mivacurium belongs to a class of compounds that is commonly and most erroneously referred to as "benzylisoquinolines" when, in fact, it is a bisbenzyltetrahydroisoquinolinium agent, often abbreviated to bbTHIQ.The orientation of the two O atoms in the bridge is to the THIQ side of the carbonyl CO group, whereas in Atracurium the O atom is on the bridge side. Mivacurium is an extremely weak basic (essentially neutral) compound (based on its pKa). It has approximately 10% of the activity of each of the other two structures. However, unlike other non-depolarizing neuromuscular blockers, it is metabolized by plasma cholinesterase. Mivacurium is available worldwide although, in the United States, it became unavailable in spring 2006 to loss of a supplier who provided a chemical intermediary. Per the manufacturer it will become available again later in 2016 in the U.S.Mivacurium represents the second generation of tetrahydroisoquinolinium neuromuscular blocking drugs in a long lineage of nicotinic acetylcholine receptor anatagonists synthesized by Mary M. Jackson and James C. Wisowaty, PhD (both chemists within the Chemical Development Laboratories at Burroughs Wellcome Co., Research Triangle Park, NC) in collaboration with John J. Savarese MD (who at the time was an anesthesiologist in the Dept. of Anesthesia, Harvard Medical School at the Massachusetts General Hospital, Boston, MA).
Structure
Data?1582753288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015357 (Mivacurium)

1226
  Mrv0541 02231215202D          

 74 79  0  0  1  0            999 V2000
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M  CHG  2  15   1  16   1
M  END
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3D MOL for HMDB0015357 (Mivacurium)

HMDB0015357
     RDKit          3D
Mivacurium
154159  0  0  0  0  0  0  0  0999 V2000
   12.9217   -3.8844    3.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0527   -3.6202    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -2.7501    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937   -1.7222    2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402   -0.8757    2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -1.0080    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -2.0021    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5539   -2.8329    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784   -3.9042   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644   -3.9771   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1685    0.3575   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4853    2.0758   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.9844   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4604    5.0225   -2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211    3.0465   -2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974    3.9777   -3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    4.0590   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0051   -0.3085    1.3974 N   0  0  0  0  0  4  0  0  0  0  0  0
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  -12.4669   -1.8534   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1926   -2.1577   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4745   -1.1922    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8581   -1.0139    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0327    0.2416   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8681   -0.9288    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25   1  45   1
M  END
Download

3D SDF for HMDB0015357 (Mivacurium)

1226
  Mrv0541 02231215202D          

 74 79  0  0  1  0            999 V2000
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  2 58  1  0  0  0  0
  3 43  1  0  0  0  0
  3 59  1  0  0  0  0
  4 44  1  0  0  0  0
  4 60  1  0  0  0  0
  5 45  1  0  0  0  0
  5 61  1  0  0  0  0
  6 46  1  0  0  0  0
  6 62  1  0  0  0  0
  7 51  1  0  0  0  0
  7 67  1  0  0  0  0
  8 52  1  0  0  0  0
  8 68  1  0  0  0  0
  9 53  1  0  0  0  0
  9 69  1  0  0  0  0
 10 54  1  0  0  0  0
 10 70  1  0  0  0  0
 11 55  1  0  0  0  0
 11 71  1  0  0  0  0
 12 56  1  0  0  0  0
 12 72  1  0  0  0  0
 13 57  2  0  0  0  0
 14 58  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  1  0  0  0
 18 24  1  0  0  0  0
 18 30  1  1  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  2  0  0  0  0
 24 32  1  0  0  0  0
 24 36  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  2  0  0  0  0
 32 40  2  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 47  2  0  0  0  0
 37 49  1  0  0  0  0
 38 48  2  0  0  0  0
 38 50  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 47 53  1  0  0  0  0
 48 54  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  2  0  0  0  0
 57 63  1  0  0  0  0
 58 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 73  1  0  0  0  0
 66 74  1  0  0  0  0
 73 74  2  0  0  0  0
M  CHG  2  15   1  16   1
M  END
> <DATABASE_ID>
HMDB0015357

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1

> <INCHI_KEY>
ILVYCEVXHALBSC-OTBYEXOQSA-N

> <FORMULA>
C58H80N2O14

> <MOLECULAR_WEIGHT>
1029.2608

> <EXACT_MASS>
1028.560955278

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
116.68258620365387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
-0.7599931869434924

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.190317149321665

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.588257157993706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.119794035665876

> <JCHEM_POLAR_SURFACE_AREA>
144.90000000000003

> <JCHEM_REFRACTIVITY>
308.7439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mivacurium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015357 (Mivacurium)

HMDB0015357
     RDKit          3D
Mivacurium
154159  0  0  0  0  0  0  0  0999 V2000
   12.9217   -3.8844    3.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0527   -3.6202    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -2.7501    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937   -1.7222    2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402   -0.8757    2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -1.0080    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -2.0021    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5539   -2.8329    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784   -3.9042   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644   -3.9771   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -0.0436    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1685    0.3575   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2425    1.3393   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    1.2456   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4853    2.0758   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.9844   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789    1.0658    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    2.9323   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1689    3.7680   -2.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604    5.0225   -2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211    3.0465   -2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974    3.9777   -3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    4.0590   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    2.2145   -2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -0.3085    1.3974 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7187   -1.7418    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    0.4840    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    0.7837    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -0.3549   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -1.1999   -0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -2.3608   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.6769   -1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.2852    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -2.6788    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -1.9402    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.7352   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.9921   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    0.3642   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.7659   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    0.9372   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.4920    0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    1.6907    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.2646    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -0.0931    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    0.1320    0.5200 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6595    1.5404    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698   -0.6953   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3369   -0.4325   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5297    0.3293   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2711    0.9971   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3132    1.7406   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0753    2.4438   -2.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5131    2.4896   -4.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7568    1.9104   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8010    2.6732   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8324    3.4260   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9948    1.2265    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8972    0.4422   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9959   -0.2015    0.8960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2549   -1.6453    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8090   -1.6116    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4176   -1.8844    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7674   -1.6754   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4669   -1.8534   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1926   -2.1577   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4745   -1.1922    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8581   -1.0139    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0327    0.2416   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8681   -0.9288    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6429   -0.4010    3.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1193    0.0350    4.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4852   -1.1423    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217    0.0468    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    0.1324    3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7685   -3.0665    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241   -3.9181    4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -4.7925    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006   -1.6108    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631   -2.1473   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500   -4.8032   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001   -2.9517   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635   -4.1590   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5640    0.9611    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -0.5680   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    0.4328   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7839    0.5804    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0452    1.1427    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2961    1.3523    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517    0.0566   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    4.8942   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9098    5.7019   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5189    5.5216   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    3.2311   -4.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    4.1239   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    5.0426   -4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    2.1894   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -2.3150    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -2.0960    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -2.0384    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -0.0150    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    1.4700    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    1.3555    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    1.5040   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.0918   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.9342   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -4.1290    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -3.7900   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.8293    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -3.3658    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -1.4875    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -2.1336   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.6620   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.9048    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    1.0575   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.0954   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    2.1704    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    2.2710    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -0.2865    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -0.2198    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244    0.5157    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   -1.1710    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429    1.6917   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978    1.9685    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    2.1624    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -1.7700   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -0.5679   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    0.0982   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848   -1.3773   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9645    0.8967   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0839    3.2188   -4.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4738    3.0345   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2456    1.5746   -4.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3418    3.6194   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2724    1.3593    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    0.3287    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0183   -2.3629    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221   -1.8835    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8135   -2.2781   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1680   -2.1567   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5618   -2.9911   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6565   -1.2407   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0253    0.3323   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6231    1.0210    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2934    0.1652   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8289   -0.7619    5.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8707    0.7415    4.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2264    0.7321    4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0172   -0.9753    3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321   -0.7168    3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    1.0262    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1262    0.0563    4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    1.1237    2.7568 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  2  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 63 66  2  0
 66 67  1  0
 67 68  1  0
 66 69  1  0
 69 70  1  0
 70 71  1  0
 69 72  2  0
 25 73  1  0
 73 74  1  0
  8  3  1  0
 24 13  1  0
 59 45  1  0
 72 61  1  0
 74  5  1  0
 58 49  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  4 78  1  0
  7 79  1  0
 10 80  1  0
 10 81  1  0
 10 82  1  0
 11 83  1  1
 12 84  1  0
 12 85  1  0
 14 86  1  0
 17 87  1  0
 17 88  1  0
 17 89  1  0
 20 90  1  0
 20 91  1  0
 20 92  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 26 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 27101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 36111  1  0
 37112  1  0
 37113  1  0
 38114  1  0
 38115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 46122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 50129  1  0
 53130  1  0
 53131  1  0
 53132  1  0
 56133  1  0
 56134  1  0
 56135  1  0
 57136  1  0
 59137  1  1
 60138  1  0
 60139  1  0
 62140  1  0
 65141  1  0
 65142  1  0
 65143  1  0
 68144  1  0
 68145  1  0
 68146  1  0
 71147  1  0
 71148  1  0
 71149  1  0
 72150  1  0
 73151  1  0
 73152  1  0
 74153  1  0
 74154  1  0
M  CHG  2  25   1  45   1
M  END
Download

PDB for HMDB0015357 (Mivacurium)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1226                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      15.807   2.667   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.587  -2.667   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.417   6.142   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      37.978  -6.142   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.417   2.988   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.978  -2.988   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.186  12.265   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      35.209 -12.265   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.518   7.645   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.876  -7.645   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.518  10.725   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      37.876 -10.725   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.117   4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.277  -4.001   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      11.187   5.335   0.000  0.00  0.00           N+1
HETATM   16  N   UNK     0      31.207  -5.335   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0       9.853   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.541  -6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.187   3.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.207  -3.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.727   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.667  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.519   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.875  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.853   3.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.541  -3.025   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.957   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.437  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.853   7.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.541  -7.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.519   3.795   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.875  -3.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.497   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.897  -4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.143   6.158   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.251  -6.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.519   8.415   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.875  -8.415   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.143   2.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.251  -2.971   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.037   4.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.357  -4.001   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.747   5.367   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.647  -5.367   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.747   3.763   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.647  -3.763   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.186   7.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.209  -7.645   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.519   9.955   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.875  -9.955   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.186  10.725   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.209 -10.725   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.852   8.415   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.542  -8.415   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.852   9.955   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.542  -9.955   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.347   2.667   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.047  -2.667   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.080   5.377   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.314  -5.377   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.423   1.448   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.972  -1.448   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.117   1.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.277  -1.334   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.657   1.334   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.737  -1.334   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.519  13.035   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      33.875 -13.035   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.185   8.415   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      39.210  -8.415   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.518  12.265   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      37.876 -12.265   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.427   0.000   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      21.967   0.000   0.000  0.00  0.00           C+0
CONECT    1   41   57                                                       
CONECT    2   42   58                                                       
CONECT    3   43   59                                                       
CONECT    4   44   60                                                       
CONECT    5   45   61                                                       
CONECT    6   46   62                                                       
CONECT    7   51   67                                                       
CONECT    8   52   68                                                       
CONECT    9   53   69                                                       
CONECT   10   54   70                                                       
CONECT   11   55   71                                                       
CONECT   12   56   72                                                       
CONECT   13   57                                                            
CONECT   14   58                                                            
CONECT   15   17   19   21   27                                             
CONECT   16   18   20   22   28                                             
CONECT   17   15   23   29                                                  
CONECT   18   16   24   30                                                  
CONECT   19   15   25                                                       
CONECT   20   16   26                                                       
CONECT   21   15   33                                                       
CONECT   22   16   34                                                       
CONECT   23   17   31   35                                                  
CONECT   24   18   32   36                                                  
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17   37                                                       
CONECT   30   18   38                                                       
CONECT   31   23   25   39                                                  
CONECT   32   24   26   40                                                  
CONECT   33   21   41                                                       
CONECT   34   22   42                                                       
CONECT   35   23   43                                                       
CONECT   36   24   44                                                       
CONECT   37   29   47   49                                                  
CONECT   38   30   48   50                                                  
CONECT   39   31   45                                                       
CONECT   40   32   46                                                       
CONECT   41    1   33                                                       
CONECT   42    2   34                                                       
CONECT   43    3   35   45                                                  
CONECT   44    4   36   46                                                  
CONECT   45    5   39   43                                                  
CONECT   46    6   40   44                                                  
CONECT   47   37   53                                                       
CONECT   48   38   54                                                       
CONECT   49   37   51                                                       
CONECT   50   38   52                                                       
CONECT   51    7   49   55                                                  
CONECT   52    8   50   56                                                  
CONECT   53    9   47   55                                                  
CONECT   54   10   48   56                                                  
CONECT   55   11   51   53                                                  
CONECT   56   12   52   54                                                  
CONECT   57    1   13   63                                                  
CONECT   58    2   14   64                                                  
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63   57   65                                                       
CONECT   64   58   66                                                       
CONECT   65   63   73                                                       
CONECT   66   64   74                                                       
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   65   74                                                       
CONECT   74   66   73                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END
Download

3D PDB for HMDB0015357 (Mivacurium)

COMPND    HMDB0015357
HETATM    1  C1  UNL     1      12.922  -3.884   3.213  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.053  -3.620   2.158  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.115  -2.750   1.928  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.594  -1.722   2.741  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.640  -0.876   2.275  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.154  -1.008   0.964  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.608  -2.002   0.121  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.554  -2.833   0.622  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.078  -3.904  -0.167  1.00  0.00           O  
HETATM   10  C8  UNL     1      10.564  -3.977  -1.520  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.108  -0.044   0.562  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.169   0.357  -0.806  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.243   1.339  -1.236  1.00  0.00           C  
HETATM   14  C12 UNL     1      10.499   1.246  -0.725  1.00  0.00           C  
HETATM   15  C13 UNL     1      11.485   2.076  -1.290  1.00  0.00           C  
HETATM   16  O3  UNL     1      12.791   1.984  -0.764  1.00  0.00           O  
HETATM   17  C14 UNL     1      12.979   1.066   0.315  1.00  0.00           C  
HETATM   18  C15 UNL     1      11.188   2.932  -2.288  1.00  0.00           C  
HETATM   19  O4  UNL     1      12.169   3.768  -2.885  1.00  0.00           O  
HETATM   20  C16 UNL     1      12.460   5.023  -2.347  1.00  0.00           C  
HETATM   21  C17 UNL     1       9.921   3.046  -2.809  1.00  0.00           C  
HETATM   22  O5  UNL     1       9.597   3.978  -3.833  1.00  0.00           O  
HETATM   23  C18 UNL     1       8.102   4.059  -3.967  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.931   2.214  -2.252  1.00  0.00           C  
HETATM   25  N1  UNL     1       7.005  -0.308   1.397  1.00  0.00           N1+
HETATM   26  C20 UNL     1       6.719  -1.742   1.498  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.842   0.484   1.256  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.167   0.784   0.005  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.671  -0.355  -0.853  1.00  0.00           C  
HETATM   30  O6  UNL     1       3.813  -1.200  -0.188  1.00  0.00           O  
HETATM   31  C24 UNL     1       3.299  -2.361  -0.710  1.00  0.00           C  
HETATM   32  O7  UNL     1       3.539  -2.677  -1.902  1.00  0.00           O  
HETATM   33  C25 UNL     1       2.477  -3.285   0.121  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.766  -2.679   1.276  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.558  -1.940   0.921  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.121  -1.735  -0.340  1.00  0.00           C  
HETATM   37  C29 UNL     1      -1.117  -0.992  -0.471  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.075   0.364  -1.194  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.537   0.766  -1.065  1.00  0.00           C  
HETATM   40  O8  UNL     1      -3.532   0.937  -1.173  1.00  0.00           O  
HETATM   41  O9  UNL     1      -2.311   1.492   0.548  1.00  0.00           O  
HETATM   42  C32 UNL     1      -3.758   1.691   0.899  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.238   0.265   1.055  1.00  0.00           C  
HETATM   44  C34 UNL     1      -5.612  -0.093   1.437  1.00  0.00           C  
HETATM   45  N2  UNL     1      -6.612   0.132   0.520  1.00  0.00           N1+
HETATM   46  C35 UNL     1      -6.660   1.540   0.150  1.00  0.00           C  
HETATM   47  C36 UNL     1      -6.370  -0.695  -0.669  1.00  0.00           C  
HETATM   48  C37 UNL     1      -7.337  -0.433  -1.807  1.00  0.00           C  
HETATM   49  C38 UNL     1      -8.530   0.329  -1.424  1.00  0.00           C  
HETATM   50  C39 UNL     1      -9.271   0.997  -2.354  1.00  0.00           C  
HETATM   51  C40 UNL     1     -10.313   1.741  -2.042  1.00  0.00           C  
HETATM   52  O10 UNL     1     -11.075   2.444  -2.984  1.00  0.00           O  
HETATM   53  C41 UNL     1     -10.513   2.490  -4.300  1.00  0.00           C  
HETATM   54  C42 UNL     1     -10.757   1.910  -0.668  1.00  0.00           C  
HETATM   55  O11 UNL     1     -11.801   2.673  -0.611  1.00  0.00           O  
HETATM   56  C43 UNL     1     -12.832   3.426  -0.548  1.00  0.00           C  
HETATM   57  C44 UNL     1      -9.995   1.226   0.234  1.00  0.00           C  
HETATM   58  C45 UNL     1      -8.897   0.442  -0.078  1.00  0.00           C  
HETATM   59  C46 UNL     1      -7.996  -0.202   0.896  1.00  0.00           C  
HETATM   60  C47 UNL     1      -8.255  -1.645   1.219  1.00  0.00           C  
HETATM   61  C48 UNL     1      -9.809  -1.612   1.269  1.00  0.00           C  
HETATM   62  C49 UNL     1     -10.418  -1.884   0.063  1.00  0.00           C  
HETATM   63  C50 UNL     1     -11.767  -1.675  -0.107  1.00  0.00           C  
HETATM   64  O12 UNL     1     -12.467  -1.853  -1.235  1.00  0.00           O  
HETATM   65  C51 UNL     1     -12.193  -2.158  -2.518  1.00  0.00           C  
HETATM   66  C52 UNL     1     -12.475  -1.192   1.009  1.00  0.00           C  
HETATM   67  O13 UNL     1     -13.858  -1.014   0.763  1.00  0.00           O  
HETATM   68  C53 UNL     1     -14.033   0.242  -0.015  1.00  0.00           C  
HETATM   69  C54 UNL     1     -11.868  -0.929   2.193  1.00  0.00           C  
HETATM   70  O14 UNL     1     -12.643  -0.401   3.200  1.00  0.00           O  
HETATM   71  C55 UNL     1     -12.119   0.035   4.417  1.00  0.00           C  
HETATM   72  C56 UNL     1     -10.485  -1.142   2.348  1.00  0.00           C  
HETATM   73  C57 UNL     1       7.422   0.047   2.774  1.00  0.00           C  
HETATM   74  C58 UNL     1       8.900   0.132   3.049  1.00  0.00           C  
HETATM   75  H1  UNL     1      13.769  -3.066   3.178  1.00  0.00           H  
HETATM   76  H2  UNL     1      12.624  -3.918   4.206  1.00  0.00           H  
HETATM   77  H3  UNL     1      13.556  -4.793   2.839  1.00  0.00           H  
HETATM   78  H4  UNL     1      11.001  -1.611   3.730  1.00  0.00           H  
HETATM   79  H5  UNL     1       9.163  -2.147  -0.878  1.00  0.00           H  
HETATM   80  H6  UNL     1      10.950  -4.803  -2.064  1.00  0.00           H  
HETATM   81  H7  UNL     1      10.700  -2.952  -1.942  1.00  0.00           H  
HETATM   82  H8  UNL     1       9.463  -4.159  -1.358  1.00  0.00           H  
HETATM   83  H9  UNL     1       8.564   0.961   1.094  1.00  0.00           H  
HETATM   84  H10 UNL     1       8.653  -0.568  -1.376  1.00  0.00           H  
HETATM   85  H11 UNL     1       7.283   0.433  -1.450  1.00  0.00           H  
HETATM   86  H12 UNL     1      10.784   0.580   0.079  1.00  0.00           H  
HETATM   87  H13 UNL     1      14.045   1.143   0.632  1.00  0.00           H  
HETATM   88  H14 UNL     1      12.296   1.352   1.162  1.00  0.00           H  
HETATM   89  H15 UNL     1      12.752   0.057  -0.062  1.00  0.00           H  
HETATM   90  H16 UNL     1      13.102   4.894  -1.443  1.00  0.00           H  
HETATM   91  H17 UNL     1      12.910   5.702  -3.125  1.00  0.00           H  
HETATM   92  H18 UNL     1      11.519   5.522  -2.042  1.00  0.00           H  
HETATM   93  H19 UNL     1       7.765   3.231  -4.523  1.00  0.00           H  
HETATM   94  H20 UNL     1       7.693   4.124  -2.901  1.00  0.00           H  
HETATM   95  H21 UNL     1       7.923   5.043  -4.379  1.00  0.00           H  
HETATM   96  H22 UNL     1       7.916   2.189  -2.617  1.00  0.00           H  
HETATM   97  H23 UNL     1       7.611  -2.315   1.102  1.00  0.00           H  
HETATM   98  H24 UNL     1       5.881  -2.096   0.950  1.00  0.00           H  
HETATM   99  H25 UNL     1       6.729  -2.038   2.573  1.00  0.00           H  
HETATM  100  H26 UNL     1       5.068  -0.015   1.904  1.00  0.00           H  
HETATM  101  H27 UNL     1       6.038   1.470   1.725  1.00  0.00           H  
HETATM  102  H28 UNL     1       4.251   1.355   0.275  1.00  0.00           H  
HETATM  103  H29 UNL     1       5.694   1.504  -0.704  1.00  0.00           H  
HETATM  104  H30 UNL     1       4.121   0.092  -1.699  1.00  0.00           H  
HETATM  105  H31 UNL     1       5.512  -0.934  -1.357  1.00  0.00           H  
HETATM  106  H32 UNL     1       3.144  -4.129   0.490  1.00  0.00           H  
HETATM  107  H33 UNL     1       1.720  -3.790  -0.547  1.00  0.00           H  
HETATM  108  H34 UNL     1       2.509  -1.829   1.673  1.00  0.00           H  
HETATM  109  H35 UNL     1       1.586  -3.366   2.113  1.00  0.00           H  
HETATM  110  H36 UNL     1      -0.037  -1.487   1.750  1.00  0.00           H  
HETATM  111  H37 UNL     1       0.679  -2.134  -1.139  1.00  0.00           H  
HETATM  112  H38 UNL     1      -1.827  -1.662  -1.132  1.00  0.00           H  
HETATM  113  H39 UNL     1      -1.631  -0.905   0.493  1.00  0.00           H  
HETATM  114  H40 UNL     1      -0.380   1.058  -0.783  1.00  0.00           H  
HETATM  115  H41 UNL     1      -0.948   0.095  -2.270  1.00  0.00           H  
HETATM  116  H42 UNL     1      -3.748   2.170   1.886  1.00  0.00           H  
HETATM  117  H43 UNL     1      -4.189   2.271   0.121  1.00  0.00           H  
HETATM  118  H44 UNL     1      -3.934  -0.286   0.104  1.00  0.00           H  
HETATM  119  H45 UNL     1      -3.483  -0.220   1.790  1.00  0.00           H  
HETATM  120  H46 UNL     1      -5.824   0.516   2.406  1.00  0.00           H  
HETATM  121  H47 UNL     1      -5.683  -1.171   1.764  1.00  0.00           H  
HETATM  122  H48 UNL     1      -6.243   1.692  -0.848  1.00  0.00           H  
HETATM  123  H49 UNL     1      -7.698   1.968   0.072  1.00  0.00           H  
HETATM  124  H50 UNL     1      -6.221   2.162   0.918  1.00  0.00           H  
HETATM  125  H51 UNL     1      -6.462  -1.770  -0.376  1.00  0.00           H  
HETATM  126  H52 UNL     1      -5.362  -0.568  -1.045  1.00  0.00           H  
HETATM  127  H53 UNL     1      -6.795   0.098  -2.649  1.00  0.00           H  
HETATM  128  H54 UNL     1      -7.685  -1.377  -2.272  1.00  0.00           H  
HETATM  129  H55 UNL     1      -8.965   0.897  -3.432  1.00  0.00           H  
HETATM  130  H56 UNL     1     -11.084   3.219  -4.858  1.00  0.00           H  
HETATM  131  H57 UNL     1      -9.474   3.034  -4.101  1.00  0.00           H  
HETATM  132  H58 UNL     1     -10.246   1.575  -4.727  1.00  0.00           H  
HETATM  133  H59 UNL     1     -12.605   4.526  -0.271  1.00  0.00           H  
HETATM  134  H60 UNL     1     -13.678   3.183   0.088  1.00  0.00           H  
HETATM  135  H61 UNL     1     -13.342   3.619  -1.604  1.00  0.00           H  
HETATM  136  H62 UNL     1     -10.272   1.359   1.297  1.00  0.00           H  
HETATM  137  H63 UNL     1      -8.143   0.329   1.871  1.00  0.00           H  
HETATM  138  H64 UNL     1      -8.018  -2.363   0.449  1.00  0.00           H  
HETATM  139  H65 UNL     1      -7.922  -1.884   2.215  1.00  0.00           H  
HETATM  140  H66 UNL     1      -9.813  -2.278  -0.747  1.00  0.00           H  
HETATM  141  H67 UNL     1     -13.168  -2.157  -3.113  1.00  0.00           H  
HETATM  142  H68 UNL     1     -11.562  -2.991  -2.795  1.00  0.00           H  
HETATM  143  H69 UNL     1     -11.657  -1.241  -2.996  1.00  0.00           H  
HETATM  144  H70 UNL     1     -15.025   0.332  -0.345  1.00  0.00           H  
HETATM  145  H71 UNL     1     -13.623   1.021   0.634  1.00  0.00           H  
HETATM  146  H72 UNL     1     -13.293   0.165  -0.894  1.00  0.00           H  
HETATM  147  H73 UNL     1     -11.829  -0.762   5.076  1.00  0.00           H  
HETATM  148  H74 UNL     1     -12.871   0.742   4.912  1.00  0.00           H  
HETATM  149  H75 UNL     1     -11.226   0.732   4.228  1.00  0.00           H  
HETATM  150  H76 UNL     1     -10.017  -0.975   3.269  1.00  0.00           H  
HETATM  151  H77 UNL     1       7.032  -0.717   3.451  1.00  0.00           H  
HETATM  152  H78 UNL     1       6.929   1.026   3.074  1.00  0.00           H  
HETATM  153  H79 UNL     1       9.126   0.056   4.137  1.00  0.00           H  
HETATM  154  H80 UNL     1       9.231   1.124   2.757  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   78
CONECT    5    6    6   74
CONECT    6    7   11
CONECT    7    8    8   79
CONECT    8    9
CONECT    9   10
CONECT   10   80   81   82
CONECT   11   12   25   83
CONECT   12   13   84   85
CONECT   13   14   14   24
CONECT   14   15   86
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   87   88   89
CONECT   18   19   21
CONECT   19   20
CONECT   20   90   91   92
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   93   94   95
CONECT   24   96
CONECT   25   26   27   73
CONECT   26   97   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36   36  110
CONECT   36   37  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40   40   41
CONECT   41   42
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46   47   59
CONECT   46  122  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50   50   58
CONECT   50   51  129
CONECT   51   52   54   54
CONECT   52   53
CONECT   53  130  131  132
CONECT   54   55   57
CONECT   55   56
CONECT   56  133  134  135
CONECT   57   58   58  136
CONECT   58   59
CONECT   59   60  137
CONECT   60   61  138  139
CONECT   61   62   62   72
CONECT   62   63  140
CONECT   63   64   66   66
CONECT   64   65
CONECT   65  141  142  143
CONECT   66   67   69
CONECT   67   68
CONECT   68  144  145  146
CONECT   69   70   72   72
CONECT   70   71
CONECT   71  147  148  149
CONECT   72  150
CONECT   73   74  151  152
CONECT   74  153  154
END
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SMILES for HMDB0015357 (Mivacurium)

COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
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INCHI for HMDB0015357 (Mivacurium)

InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BW b1090UHMDB
BW-b-1090UHMDB
Mivacurium chlorideHMDB
MivacronHMDB
BW-b1090UHMDB
BW-b 1090UHMDB
BWB 1090UHMDB
BW b 1090UHMDB
Chemical FormulaC58H80N2O14
Average Molecular Weight1029.2608
Monoisotopic Molecular Weight1028.560955278
IUPAC Name(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
Traditional Namemivacurium
CAS Registry Number106791-40-6
SMILES
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1
InChI KeyILVYCEVXHALBSC-OTBYEXOQSA-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
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.3e-05 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.3e-05 g/LALOGPS
logP3.8ALOGPS
logP-0.76ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)18.59ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area144.9 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity308.74 m³·mol⁻¹ChemAxon
Polarizability116.68 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]+311.18830932474
DeepCCS[M-H]-309.32630932474
DeepCCS[M-2H]-343.35830932474
DeepCCS[M+Na]+317.37830932474
AllCCS[M+H]+314.932859911
AllCCS[M+H-H2O]+315.732859911
AllCCS[M+NH4]+314.132859911
AllCCS[M+Na]+313.832859911
AllCCS[M-H]-259.832859911
AllCCS[M+Na-2H]-261.432859911
AllCCS[M+HCOO]-263.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 DB01226 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01226 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01226
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4444509
KEGG Compound IDC07550
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMivacurium chloride
METLIN IDNot Available
PubChem Compound5281042
PDB IDNot Available
ChEBI ID756783
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 ReferencesNot Available

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. Kao YJ, Le ND: The reversal of profound mivacurium-induced neuromuscular blockade. Can J Anaesth. 1996 Nov;43(11):1128-33. [PubMed:8922768 ]
Enzyme Details
2. Muscarinic acetylcholine receptor M3
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 Pi turnover
Gene Name:
CHRM3
Uniprot ID:
P20309
Molecular weight:
66127.4
References
  1. Habre W, Adamicza A, Lele E, Novak T, Sly PD, Petak F: The involvement of histaminic and muscarinic receptors in the bronchoconstriction induced by myorelaxant administration in sensitized rabbits. Anesth Analg. 2008 Dec;107(6):1899-906. doi: 10.1213/ane.0b013e318186587c. [PubMed:19020136 ]
Enzyme Details
3. 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 ]
Enzyme Details
4. 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 ]
  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. Ihmsen H, Schmidt J, Schwilden H, Schmitt HJ, Muenster T: Influence of disease progression on the neuromuscular blocking effect of mivacurium in children and adolescents with Duchenne muscular dystrophy. Anesthesiology. 2009 May;110(5):1016-9. doi: 10.1097/ALN.0b013e31819daf31. [PubMed:19352159 ]
  4. Jonsson Fagerlund M, Dabrowski M, Eriksson LI: Pharmacological characteristics of the inhibition of nondepolarizing neuromuscular blocking agents at human adult muscle nicotinic acetylcholine receptor. Anesthesiology. 2009 Jun;110(6):1244-52. doi: 10.1097/ALN.0b013e31819fade3. [PubMed:19417616 ]
  5. Jonsson M, Gurley D, Dabrowski M, Larsson O, Johnson EC, Eriksson LI: Distinct pharmacologic properties of neuromuscular blocking agents on human neuronal nicotinic acetylcholine receptors: a possible explanation for the train-of-four fade. Anesthesiology. 2006 Sep;105(3):521-33. [PubMed:16931985 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]