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Showing metabocard for Suramin (HMDB0015582)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:02 UTC
HMDB IDHMDB0015582
Secondary Accession Numbers
  • HMDB15582
Metabolite Identification
Common NameSuramin
DescriptionSuramin, also known as belganyl or naganol, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Suramin is a drug which is used for treatment of human sleeping sickness, onchocerciasis and other diseases caused by trypanosomes and worms. Suramin is an extremely strong acidic compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015582 (Suramin)

  Mrv0541 02231217552D          

 86 93  0  0  0  0            999 V2000
   18.6758   -5.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    4.0177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4603   -6.9106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    7.2358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3737   -7.6072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    6.3823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0883   -5.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0560   -7.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694    8.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3902   -4.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2633   -4.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    4.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7862   -8.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    6.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1794   -7.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    7.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6593   -8.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015582 (Suramin)

HMDB0015582
     RDKit          3D
Suramin
126133  0  0  0  0  0  0  0  0999 V2000
    4.4369   -1.7215   -2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.2726   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950   -1.7301   -3.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -1.3460   -3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -0.4659   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110   -0.1373   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.7365   -3.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451   -0.5193   -2.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372   -0.9145   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516   -2.0367   -2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7262   -2.8216   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3099   -2.6640   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5615   -3.6913   -0.3741 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.9153   -4.7193   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697   -4.3689    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -2.8356   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544   -1.6178   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5041   -1.3745    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1842   -0.2839    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315    0.0634    3.2540 S   0  0  0  0  0  6  0  0  0  0  0  0
   14.1067    0.3282    4.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8464   -1.1931    3.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    1.2950    2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1881    0.5314    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4992    0.3400    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    1.4322   -0.4576 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.4975    2.1214   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9322    1.2707    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.1300    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    1.0986    2.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2074    1.8025    3.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    1.8434    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    2.2567    2.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.1753    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.7068    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    2.6466    1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    2.6135    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.6621   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    2.5549   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.3956   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.3494   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788    2.1260   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925    2.6515   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.3429    1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697    1.0003    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9573    1.3021    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0265    0.9005    2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4406    1.1407    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0093    1.9937    2.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9519    0.3629    0.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2850    0.4814    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8506    1.7680    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0946    2.0267   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8351    1.0483   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4529    1.3965   -1.4479 S   0  0  0  0  0  6  0  0  0  0  0  0
  -16.5192    1.2258   -2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015582 (Suramin)

  Mrv0541 02231217552D          

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 42 52  1  0  0  0  0
 43 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  2  0  0  0  0
 58 64  1  0  0  0  0
 59 61  2  0  0  0  0
 59 65  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 66  2  0  0  0  0
 63 67  2  0  0  0  0
 64 68  2  0  0  0  0
 65 69  2  0  0  0  0
 66 68  1  0  0  0  0
 66 70  1  0  0  0  0
 67 69  1  0  0  0  0
 67 71  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  2  0  0  0  0
 74 80  1  0  0  0  0
 75 77  2  0  0  0  0
 75 81  1  0  0  0  0
 76 78  1  0  0  0  0
 77 79  1  0  0  0  0
 78 82  2  0  0  0  0
 79 83  2  0  0  0  0
 80 84  2  0  0  0  0
 81 85  2  0  0  0  0
 82 84  1  0  0  0  0
 83 85  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015582

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)

> <INCHI_KEY>
FIAFUQMPZJWCLV-UHFFFAOYSA-N

> <FORMULA>
C51H40N6O23S6

> <MOLECULAR_WEIGHT>
1297.28

> <EXACT_MASS>
1296.046905756

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
120.2221725999528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{4-methyl-3-[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzamido]benzamido}naphthalene-1,3,5-trisulfonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
5.577430975666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-3.034970196221197

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4551167533677383

> <JCHEM_POLAR_SURFACE_AREA>
483.7499999999997

> <JCHEM_REFRACTIVITY>
314.9045999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
suramin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015582 (Suramin)

HMDB0015582
     RDKit          3D
Suramin
126133  0  0  0  0  0  0  0  0999 V2000
    4.4369   -1.7215   -2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.2726   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950   -1.7301   -3.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -1.3460   -3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -0.4659   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110   -0.1373   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.7365   -3.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451   -0.5193   -2.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372   -0.9145   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516   -2.0367   -2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7262   -2.8216   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3099   -2.6640   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5615   -3.6913   -0.3741 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.9153   -4.7193   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697   -4.3689    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -2.8356   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544   -1.6178   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5041   -1.3745    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1842   -0.2839    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315    0.0634    3.2540 S   0  0  0  0  0  6  0  0  0  0  0  0
   14.1067    0.3282    4.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8464   -1.1931    3.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    1.2950    2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1881    0.5314    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4992    0.3400    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    1.4322   -0.4576 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.4975    2.1214   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    1.0289   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4613    2.7993    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8264   -0.7712   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835   -0.0400   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -0.4158   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854   -0.0074   -0.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    0.7850    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    1.2707    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.1300    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    1.0986    2.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    1.4263    3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.8025    3.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    1.8434    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    2.2567    2.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.1753    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.7068    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    2.6466    1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    2.6135    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.6621   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    2.5549   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.3956   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.3494   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788    2.1260   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925    2.6515   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.3429    1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697    1.0003    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9573    1.3021    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0265    0.9005    2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4406    1.1407    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0093    1.9937    2.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9519    0.3629    0.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2850    0.4814    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8506    1.7680    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0946    2.0267   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8351    1.0483   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4529    1.3965   -1.4479 S   0  0  0  0  0  6  0  0  0  0  0  0
  -16.5192    1.2258   -2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7639    2.8291   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5873    0.4257   -0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2954   -0.2159   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0646   -1.1736   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6086   -2.4494   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5720   -3.6896   -2.3301 S   0  0  0  0  0  6  0  0  0  0  0  0
  -16.4678   -3.1876   -3.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7266   -4.7875   -2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5623   -4.4167   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3811   -2.7394   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5213   -1.8016   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0342   -2.3045    0.1961 S   0  0  0  0  0  6  0  0  0  0  0  0
  -11.2253   -3.8708    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8397   -2.3345   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7839   -1.9851    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0062   -0.5107   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    0.2039    3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144   -0.0977    3.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076    0.2835    2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -0.0467    3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    2.4543    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    1.5074    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.8588   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -2.4532   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -2.2613   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -2.4112   -4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444   -1.7185   -4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439    0.1175   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -2.1767   -3.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1166   -3.6663   -2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6588   -3.4586    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2848   -2.0735    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1753    1.9454    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9040    1.4221    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524    2.4617    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    0.6745   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -0.3690   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    0.7982    3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.3977    4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    2.0769    4.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    2.6833    3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39104  1  0
 41105  1  0
 44106  1  0
 46107  1  0
 47108  1  0
 48109  1  0
 52110  1  0
 54111  1  0
 58112  1  0
 60113  1  0
 61114  1  0
 66115  1  0
 68116  1  0
 73117  1  0
 74118  1  0
 79119  1  0
 81120  1  0
 82121  1  0
 84122  1  0
 84123  1  0
 84124  1  0
 85125  1  0
 86126  1  0
M  END
Download

PDB for HMDB0015582 (Suramin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      34.861  -9.429   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       7.138   7.500   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      28.859 -12.900   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      10.601  13.507   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      34.298 -14.200   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       5.241  11.914   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      35.631 -10.762   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.368   6.166   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.105 -14.242   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.583  15.047   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.195  -8.659   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.091  -8.095   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.472   6.730   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.804   8.270   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      35.068 -15.534   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.907  12.684   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      27.517 -12.145   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.202 -13.654   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.141  13.525   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.061  13.489   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      32.964 -14.970   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      35.631 -13.430   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.011  13.247   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.471  10.580   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      29.698  -6.112   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.698   8.744   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.974  -2.103   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.533   7.366   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.201   4.610   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      31.992  -7.473   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      11.373   7.438   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      31.300  -0.796   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      17.502   4.699   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      25.171   1.943   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      22.876   3.303   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      31.988 -10.199   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.242   9.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.218 -11.532   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.242  11.143   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.528 -10.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.908   8.833   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.614 -11.557   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.619  11.967   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.207  -8.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.619   8.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.988 -12.866   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.908  11.914   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.528 -12.866   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.574  11.143   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.298 -11.532   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.574   9.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.801 -10.174   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.014  11.176   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.603  -8.785   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.014   9.571   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.238  -6.130   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.913   7.420   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.023  -4.806   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.668   6.077   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.269  -3.463   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.208   6.059   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.054  -2.138   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.962   4.717   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.563  -4.823   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.882   4.753   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      33.594  -2.156   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.177   3.392   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.349  -3.499   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.637   3.410   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      34.379  -0.831   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.931   2.050   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      29.760  -0.778   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.287   6.024   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      29.005   0.565   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      19.827   6.006   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      27.465   0.582   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.582   4.663   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      26.711   1.925   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      22.122   4.646   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      29.791   1.889   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.613   7.331   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      27.496   3.250   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      22.907   5.970   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      29.036   3.232   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      22.153   7.313   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      24.416   3.285   0.000  0.00  0.00           C+0
CONECT    1    7   11   12   40                                             
CONECT    2    8   13   14   41                                             
CONECT    3    9   17   18   42                                             
CONECT    4   10   19   20   43                                             
CONECT    5   15   21   22   48                                             
CONECT    6   16   23   24   49                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25   56                                                            
CONECT   26   57                                                            
CONECT   27   72                                                            
CONECT   28   73                                                            
CONECT   29   86                                                            
CONECT   30   44   56                                                       
CONECT   31   45   57                                                       
CONECT   32   62   72                                                       
CONECT   33   63   73                                                       
CONECT   34   78   86                                                       
CONECT   35   79   86                                                       
CONECT   36   38   40   44                                                  
CONECT   37   39   41   45                                                  
CONECT   38   36   42   46                                                  
CONECT   39   37   43   47                                                  
CONECT   40    1   36   50                                                  
CONECT   41    2   37   51                                                  
CONECT   42    3   38   52                                                  
CONECT   43    4   39   53                                                  
CONECT   44   30   36   54                                                  
CONECT   45   31   37   55                                                  
CONECT   46   38   48                                                       
CONECT   47   39   49                                                       
CONECT   48    5   46   50                                                  
CONECT   49    6   47   51                                                  
CONECT   50   40   48                                                       
CONECT   51   41   49                                                       
CONECT   52   42   54                                                       
CONECT   53   43   55                                                       
CONECT   54   44   52                                                       
CONECT   55   45   53                                                       
CONECT   56   25   30   58                                                  
CONECT   57   26   31   59                                                  
CONECT   58   56   60   64                                                  
CONECT   59   57   61   65                                                  
CONECT   60   58   62                                                       
CONECT   61   59   63                                                       
CONECT   62   32   60   66                                                  
CONECT   63   33   61   67                                                  
CONECT   64   58   68                                                       
CONECT   65   59   69                                                       
CONECT   66   62   68   70                                                  
CONECT   67   63   69   71                                                  
CONECT   68   64   66                                                       
CONECT   69   65   67                                                       
CONECT   70   66                                                            
CONECT   71   67                                                            
CONECT   72   27   32   74                                                  
CONECT   73   28   33   75                                                  
CONECT   74   72   76   80                                                  
CONECT   75   73   77   81                                                  
CONECT   76   74   78                                                       
CONECT   77   75   79                                                       
CONECT   78   34   76   82                                                  
CONECT   79   35   77   83                                                  
CONECT   80   74   84                                                       
CONECT   81   75   85                                                       
CONECT   82   78   84                                                       
CONECT   83   79   85                                                       
CONECT   84   80   82                                                       
CONECT   85   81   83                                                       
CONECT   86   29   34   35                                                  
MASTER        0    0    0    0    0    0    0    0   86    0  186    0
END
Download

3D PDB for HMDB0015582 (Suramin)

COMPND    HMDB0015582
HETATM    1  C1  UNL     1       4.437  -1.721  -2.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.852  -1.273  -2.622  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.695  -1.730  -3.630  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.003  -1.346  -3.692  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.496  -0.466  -2.708  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.911  -0.137  -2.937  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.895   0.737  -3.978  1.00  0.00           O  
HETATM    8  N1  UNL     1      11.045  -0.519  -2.405  1.00  0.00           N  
HETATM    9  C7  UNL     1      12.237  -0.914  -1.855  1.00  0.00           C  
HETATM   10  C8  UNL     1      12.752  -2.037  -2.672  1.00  0.00           C  
HETATM   11  C9  UNL     1      13.726  -2.822  -2.198  1.00  0.00           C  
HETATM   12  C10 UNL     1      14.310  -2.664  -0.974  1.00  0.00           C  
HETATM   13  S1  UNL     1      15.561  -3.691  -0.374  1.00  0.00           S  
HETATM   14  O2  UNL     1      15.915  -4.719  -1.407  1.00  0.00           O  
HETATM   15  O3  UNL     1      15.170  -4.369   0.915  1.00  0.00           O  
HETATM   16  O4  UNL     1      16.990  -2.836  -0.060  1.00  0.00           O  
HETATM   17  C11 UNL     1      13.854  -1.618  -0.196  1.00  0.00           C  
HETATM   18  C12 UNL     1      14.504  -1.374   0.986  1.00  0.00           C  
HETATM   19  C13 UNL     1      14.184  -0.284   1.763  1.00  0.00           C  
HETATM   20  S2  UNL     1      15.031   0.063   3.254  1.00  0.00           S  
HETATM   21  O5  UNL     1      14.107   0.328   4.394  1.00  0.00           O  
HETATM   22  O6  UNL     1      15.846  -1.193   3.568  1.00  0.00           O  
HETATM   23  O7  UNL     1      16.139   1.295   2.981  1.00  0.00           O  
HETATM   24  C14 UNL     1      13.188   0.531   1.282  1.00  0.00           C  
HETATM   25  C15 UNL     1      12.499   0.340   0.109  1.00  0.00           C  
HETATM   26  S3  UNL     1      11.294   1.432  -0.458  1.00  0.00           S  
HETATM   27  O8  UNL     1      11.498   2.121  -1.718  1.00  0.00           O  
HETATM   28  O9  UNL     1       9.937   1.029  -0.032  1.00  0.00           O  
HETATM   29  O10 UNL     1      11.461   2.799   0.645  1.00  0.00           O  
HETATM   30  C16 UNL     1      12.826  -0.771  -0.671  1.00  0.00           C  
HETATM   31  C17 UNL     1       7.683  -0.040  -1.759  1.00  0.00           C  
HETATM   32  C18 UNL     1       6.325  -0.416  -1.656  1.00  0.00           C  
HETATM   33  N2  UNL     1       5.485  -0.007  -0.604  1.00  0.00           N  
HETATM   34  C19 UNL     1       5.788   0.785   0.493  1.00  0.00           C  
HETATM   35  O11 UNL     1       6.932   1.271   0.673  1.00  0.00           O  
HETATM   36  C20 UNL     1       4.824   1.130   1.551  1.00  0.00           C  
HETATM   37  C21 UNL     1       5.288   1.099   2.862  1.00  0.00           C  
HETATM   38  C22 UNL     1       4.499   1.426   3.929  1.00  0.00           C  
HETATM   39  C23 UNL     1       3.207   1.803   3.725  1.00  0.00           C  
HETATM   40  C24 UNL     1       2.716   1.843   2.402  1.00  0.00           C  
HETATM   41  N3  UNL     1       1.372   2.257   2.251  1.00  0.00           N  
HETATM   42  C25 UNL     1       0.566   2.175   1.078  1.00  0.00           C  
HETATM   43  O12 UNL     1       0.974   1.707   0.013  1.00  0.00           O  
HETATM   44  N4  UNL     1      -0.764   2.647   1.129  1.00  0.00           N  
HETATM   45  C26 UNL     1      -1.665   2.614   0.070  1.00  0.00           C  
HETATM   46  C27 UNL     1      -1.350   2.662  -1.264  1.00  0.00           C  
HETATM   47  C28 UNL     1      -2.342   2.555  -2.243  1.00  0.00           C  
HETATM   48  C29 UNL     1      -3.688   2.396  -1.911  1.00  0.00           C  
HETATM   49  C30 UNL     1      -3.987   2.349  -0.590  1.00  0.00           C  
HETATM   50  C31 UNL     1      -5.379   2.126  -0.062  1.00  0.00           C  
HETATM   51  O13 UNL     1      -6.292   2.651  -0.712  1.00  0.00           O  
HETATM   52  N5  UNL     1      -5.493   1.343   1.109  1.00  0.00           N  
HETATM   53  C32 UNL     1      -6.670   1.000   1.782  1.00  0.00           C  
HETATM   54  C33 UNL     1      -7.957   1.302   1.335  1.00  0.00           C  
HETATM   55  C34 UNL     1      -9.027   0.900   2.075  1.00  0.00           C  
HETATM   56  C35 UNL     1     -10.441   1.141   1.694  1.00  0.00           C  
HETATM   57  O14 UNL     1     -11.009   1.994   2.372  1.00  0.00           O  
HETATM   58  N6  UNL     1     -10.952   0.363   0.627  1.00  0.00           N  
HETATM   59  C36 UNL     1     -12.285   0.481   0.215  1.00  0.00           C  
HETATM   60  C37 UNL     1     -12.851   1.768   0.312  1.00  0.00           C  
HETATM   61  C38 UNL     1     -14.095   2.027  -0.197  1.00  0.00           C  
HETATM   62  C39 UNL     1     -14.835   1.048  -0.817  1.00  0.00           C  
HETATM   63  S4  UNL     1     -16.453   1.396  -1.448  1.00  0.00           S  
HETATM   64  O15 UNL     1     -16.519   1.226  -2.930  1.00  0.00           O  
HETATM   65  O16 UNL     1     -16.764   2.829  -1.148  1.00  0.00           O  
HETATM   66  O17 UNL     1     -17.587   0.426  -0.673  1.00  0.00           O  
HETATM   67  C40 UNL     1     -14.295  -0.216  -0.918  1.00  0.00           C  
HETATM   68  C41 UNL     1     -15.065  -1.174  -1.498  1.00  0.00           C  
HETATM   69  C42 UNL     1     -14.609  -2.449  -1.590  1.00  0.00           C  
HETATM   70  S5  UNL     1     -15.572  -3.690  -2.330  1.00  0.00           S  
HETATM   71  O18 UNL     1     -16.468  -3.188  -3.410  1.00  0.00           O  
HETATM   72  O19 UNL     1     -14.727  -4.788  -2.909  1.00  0.00           O  
HETATM   73  O20 UNL     1     -16.562  -4.417  -1.161  1.00  0.00           O  
HETATM   74  C43 UNL     1     -13.381  -2.739  -1.090  1.00  0.00           C  
HETATM   75  C44 UNL     1     -12.521  -1.802  -0.472  1.00  0.00           C  
HETATM   76  S6  UNL     1     -11.034  -2.304   0.196  1.00  0.00           S  
HETATM   77  O21 UNL     1     -11.225  -3.871   0.345  1.00  0.00           O  
HETATM   78  O22 UNL     1      -9.840  -2.335  -0.669  1.00  0.00           O  
HETATM   79  O23 UNL     1     -10.784  -1.985   1.825  1.00  0.00           O  
HETATM   80  C45 UNL     1     -13.006  -0.511  -0.397  1.00  0.00           C  
HETATM   81  C46 UNL     1      -8.859   0.204   3.254  1.00  0.00           C  
HETATM   82  C47 UNL     1      -7.614  -0.098   3.705  1.00  0.00           C  
HETATM   83  C48 UNL     1      -6.508   0.284   2.997  1.00  0.00           C  
HETATM   84  C49 UNL     1      -5.130  -0.047   3.490  1.00  0.00           C  
HETATM   85  C50 UNL     1      -3.030   2.454   0.374  1.00  0.00           C  
HETATM   86  C51 UNL     1       3.526   1.507   1.344  1.00  0.00           C  
HETATM   87  H1  UNL     1       3.738  -0.859  -2.767  1.00  0.00           H  
HETATM   88  H2  UNL     1       4.289  -2.453  -3.446  1.00  0.00           H  
HETATM   89  H3  UNL     1       4.251  -2.261  -1.683  1.00  0.00           H  
HETATM   90  H4  UNL     1       6.280  -2.411  -4.367  1.00  0.00           H  
HETATM   91  H5  UNL     1       8.644  -1.719  -4.491  1.00  0.00           H  
HETATM   92  H6  UNL     1      11.744   0.118  -3.361  1.00  0.00           H  
HETATM   93  H7  UNL     1      12.304  -2.177  -3.660  1.00  0.00           H  
HETATM   94  H8  UNL     1      14.117  -3.666  -2.794  1.00  0.00           H  
HETATM   95  H9  UNL     1      17.659  -3.459   0.286  1.00  0.00           H  
HETATM   96  H10 UNL     1      15.285  -2.074   1.311  1.00  0.00           H  
HETATM   97  H11 UNL     1      16.175   1.945   3.728  1.00  0.00           H  
HETATM   98  H12 UNL     1      12.904   1.422   1.876  1.00  0.00           H  
HETATM   99  H13 UNL     1      11.252   2.462   1.522  1.00  0.00           H  
HETATM  100  H14 UNL     1       7.965   0.674  -0.995  1.00  0.00           H  
HETATM  101  H15 UNL     1       4.487  -0.369  -0.671  1.00  0.00           H  
HETATM  102  H16 UNL     1       6.301   0.798   3.042  1.00  0.00           H  
HETATM  103  H17 UNL     1       4.875   1.398   4.983  1.00  0.00           H  
HETATM  104  H18 UNL     1       2.553   2.077   4.536  1.00  0.00           H  
HETATM  105  H19 UNL     1       0.875   2.683   3.084  1.00  0.00           H  
HETATM  106  H20 UNL     1      -1.126   3.071   2.042  1.00  0.00           H  
HETATM  107  H21 UNL     1      -0.314   2.778  -1.568  1.00  0.00           H  
HETATM  108  H22 UNL     1      -2.094   2.597  -3.291  1.00  0.00           H  
HETATM  109  H23 UNL     1      -4.455   2.319  -2.647  1.00  0.00           H  
HETATM  110  H24 UNL     1      -4.587   0.966   1.512  1.00  0.00           H  
HETATM  111  H25 UNL     1      -8.087   1.845   0.414  1.00  0.00           H  
HETATM  112  H26 UNL     1     -10.297  -0.178   0.119  1.00  0.00           H  
HETATM  113  H27 UNL     1     -12.339   2.607   0.763  1.00  0.00           H  
HETATM  114  H28 UNL     1     -14.521   3.027  -0.116  1.00  0.00           H  
HETATM  115  H29 UNL     1     -17.298   0.331   0.257  1.00  0.00           H  
HETATM  116  H30 UNL     1     -16.045  -0.898  -1.878  1.00  0.00           H  
HETATM  117  H31 UNL     1     -16.002  -5.064  -0.637  1.00  0.00           H  
HETATM  118  H32 UNL     1     -12.979  -3.760  -1.149  1.00  0.00           H  
HETATM  119  H33 UNL     1     -11.691  -1.835   2.208  1.00  0.00           H  
HETATM  120  H34 UNL     1      -9.715  -0.103   3.829  1.00  0.00           H  
HETATM  121  H35 UNL     1      -7.468  -0.653   4.649  1.00  0.00           H  
HETATM  122  H36 UNL     1      -4.682  -0.747   2.763  1.00  0.00           H  
HETATM  123  H37 UNL     1      -5.248  -0.569   4.460  1.00  0.00           H  
HETATM  124  H38 UNL     1      -4.524   0.864   3.672  1.00  0.00           H  
HETATM  125  H39 UNL     1      -3.290   2.429   1.424  1.00  0.00           H  
HETATM  126  H40 UNL     1       3.146   1.536   0.348  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3    3   32
CONECT    3    4   90
CONECT    4    5    5   91
CONECT    5    6   31
CONECT    6    7    7    8
CONECT    8    9   92
CONECT    9   10   10   30
CONECT   10   11   93
CONECT   11   12   12   94
CONECT   12   13   17
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   95
CONECT   17   18   18   30
CONECT   18   19   96
CONECT   19   20   24   24
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   97
CONECT   24   25   98
CONECT   25   26   30   30
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   99
CONECT   31   32   32  100
CONECT   32   33
CONECT   33   34  101
CONECT   34   35   35   36
CONECT   36   37   37   86
CONECT   37   38  102
CONECT   38   39   39  103
CONECT   39   40  104
CONECT   40   41   86   86
CONECT   41   42  105
CONECT   42   43   43   44
CONECT   44   45  106
CONECT   45   46   46   85
CONECT   46   47  107
CONECT   47   48   48  108
CONECT   48   49  109
CONECT   49   50   85   85
CONECT   50   51   51   52
CONECT   52   53  110
CONECT   53   54   54   83
CONECT   54   55  111
CONECT   55   56   81   81
CONECT   56   57   57   58
CONECT   58   59  112
CONECT   59   60   60   80
CONECT   60   61  113
CONECT   61   62   62  114
CONECT   62   63   67
CONECT   63   64   64   65   65
CONECT   63   66
CONECT   66  115
CONECT   67   68   68   80
CONECT   68   69  116
CONECT   69   70   74   74
CONECT   70   71   71   72   72
CONECT   70   73
CONECT   73  117
CONECT   74   75  118
CONECT   75   76   80   80
CONECT   76   77   77   78   78
CONECT   76   79
CONECT   79  119
CONECT   81   82  120
CONECT   82   83   83  121
CONECT   83   84
CONECT   84  122  123  124
CONECT   85  125
CONECT   86  126
END
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SMILES for HMDB0015582 (Suramin)

CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O
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INCHI for HMDB0015582 (Suramin)

InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC51H40N6O23S6
Average Molecular Weight1297.28
Monoisotopic Molecular Weight1296.046905756
IUPAC Name8-{4-methyl-3-[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzamido]benzamido}naphthalene-1,3,5-trisulfonic acid
Traditional Namesuramin
CAS Registry Number145-63-1
SMILES
CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChI KeyFIAFUQMPZJWCLV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonate
  • N-phenylurea
  • Naphthalene
  • P-toluamide
  • Toluamide
  • Benzamide
  • Benzoic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Benzoyl
  • Toluene
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxamide group
  • Urea
  • Carbonic acid derivative
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0087 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+337.97330932474
DeepCCS[M-H]-336.24930932474
DeepCCS[M-2H]-370.2830932474
DeepCCS[M+Na]+344.30230932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB04786 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB04786 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04786
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5168
KEGG Compound IDC07974
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSuramin
METLIN IDNot Available
PubChem Compound5361
PDB IDSVR
ChEBI ID45906
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. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
References
  1. Vieira DS, Aragao EA, Lourenzoni MR, Ward RJ: Mapping of suramin binding sites on the group IIA human secreted phospholipase A2. Bioorg Chem. 2009 Apr;37(2):41-5. doi: 10.1016/j.bioorg.2009.01.002. Epub 2009 Feb 3. [PubMed:19251299 ]
  2. Aragao EA, Chioato L, Ferreira TL, de Medeiros AI, Secatto A, Faccioli LH, Ward RJ: Suramin inhibits macrophage activation by human group IIA phospholipase A2, but does not affect bactericidal activity of the enzyme. Inflamm Res. 2009 Apr;58(4):210-7. doi: 10.1007/s00011-008-8137-z. [PubMed:19169647 ]
Enzyme Details
2. Phospholipase A2, membrane associated
General function:
Involved in phospholipase A2 activity
Specific function:
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
Molecular weight:
16082.525
References
  1. Murakami MT, Arruda EZ, Melo PA, Martinez AB, Calil-Elias S, Tomaz MA, Lomonte B, Gutierrez JM, Arni RK: Inhibition of myotoxic activity of Bothrops asper myotoxin II by the anti-trypanosomal drug suramin. J Mol Biol. 2005 Jul 15;350(3):416-26. [PubMed:15961104 ]
  2. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
3. Arylsulfatase A
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes cerebroside sulfate.
Gene Name:
ARSA
Uniprot ID:
P15289
Molecular weight:
53805.87
References
  1. Constantopoulos G, Rees S, Cragg BG, Barranger JA, Brady RO: Effect of suramin on the activities of degradative enzymes of sphingolipids in rats. Res Commun Chem Pathol Pharmacol. 1981 Apr;32(1):87-97. [PubMed:7291729 ]
Enzyme Details
4. P2Y purinoceptor 2
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for ATP and UTP coupled to G-proteins that activate a phosphatidylinositol-calcium second messenger system. The affinity range is UTP = ATP > ATP-gamma-S >> 2-methylthio-ATP = ADP
Gene Name:
P2RY2
Uniprot ID:
P41231
Molecular weight:
42289.0
References
  1. Charlton SJ, Brown CA, Weisman GA, Turner JT, Erb L, Boarder MR: PPADS and suramin as antagonists at cloned P2Y- and P2U-purinoceptors. Br J Pharmacol. 1996 Jun;118(3):704-10. [PubMed:8762097 ]
  2. Bogdanov YD, Wildman SS, Clements MP, King BF, Burnstock G: Molecular cloning and characterization of rat P2Y4 nucleotide receptor. Br J Pharmacol. 1998 Jun;124(3):428-30. [PubMed:9647463 ]
  3. Trujillo CA, Nery AA, Martins AH, Majumder P, Gonzalez FA, Ulrich H: Inhibition mechanism of the recombinant rat P2X(2) receptor in glial cells by suramin and TNP-ATP. Biochemistry. 2006 Jan 10;45(1):224-33. [PubMed:16388598 ]
  4. Churchill GC, Louis CF: Stimulation of P2U purinergic or alpha 1A adrenergic receptors mobilizes Ca2+ in lens cells. Invest Ophthalmol Vis Sci. 1997 Apr;38(5):855-65. [PubMed:9112981 ]
  5. Homma R, Kimoto T, Niimura Y, Krivosheev A, Hara T, Ohta Y, Kawato S: Real-time fluorescence analysis on molecular mechanisms for regulation of cytochrome P450scc activity upon steroidogenic stimulation in adrenocortical cells. J Inorg Biochem. 2000 Nov;82(1-4):171-80. [PubMed:11132624 ]
Enzyme Details
5. Follicle-stimulating hormone receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for follicle-stimulating hormone. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
Gene Name:
FSHR
Uniprot ID:
P23945
Molecular weight:
78294.1
References
  1. McGeary RP, Bennett AJ, Tran QB, Cosgrove KL, Ross BP: Suramin: clinical uses and structure-activity relationships. Mini Rev Med Chem. 2008 Nov;8(13):1384-94. [PubMed:18991754 ]
  2. Bose CK: Follicle stimulating hormone receptor (FSHR) antagonist and epithelial ovarian cancer (EOC). J Exp Ther Oncol. 2007;6(3):201-4. [PubMed:17552360 ]
Enzyme Details
6. Ryanodine receptor 1
General function:
Involved in calcium channel activity
Specific function:
Communication between transverse-tubules and sarcoplasmic reticulum. Contraction of skeletal muscle is triggered by release of calcium ions from SR following depolarization of T-tubules
Gene Name:
RYR1
Uniprot ID:
P21817
Molecular weight:
565170.7
References
  1. Wolner I, Kassack MU, Ullmann H, Karel A, Hohenegger M: Use-dependent inhibition of the skeletal muscle ryanodine receptor by the suramin analogue NF676. Br J Pharmacol. 2005 Oct;146(4):525-33. [PubMed:16056233 ]
Enzyme Details
7. NAD-dependent protein deacylase sirtuin-5, mitochondrial
General function:
Involved in zinc ion binding
Specific function:
NAD-dependent lysine demalonylase and desuccinylase that specifically removes malonyl and succinyl groups on target proteins. Activates CPS1 and contributes to the regulation of blood ammonia levels during prolonged fasting: acts by mediating desuccinylation of CPS1, thereby increasing CPS1 activity in response to elevated NAD levels during fasting. Has weak NAD-dependent protein deacetylase activity; however this activity may not be physiologically relevant in vivo. Can deacetylate cytochrome c (CYCS) and a number of other proteins in vitro.
Gene Name:
SIRT5
Uniprot ID:
Q9NXA8
Molecular weight:
31993.505
References
  1. Schuetz A, Min J, Antoshenko T, Wang CL, Allali-Hassani A, Dong A, Loppnau P, Vedadi M, Bochkarev A, Sternglanz R, Plotnikov AN: Structural basis of inhibition of the human NAD+-dependent deacetylase SIRT5 by suramin. Structure. 2007 Mar;15(3):377-89. [PubMed:17355872 ]