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Showing metabocard for Belzutifan (HMDB0304835)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 16:16:35 UTC
Update Date2021-09-24 16:16:35 UTC
HMDB IDHMDB0304835
Secondary Accession NumbersNone
Metabolite Identification
Common NameBelzutifan
DescriptionBased on a literature review very few articles have been published on 3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304835 (Belzutifan)


  Mrv1652309242118172D          

 26 28  0  0  1  0            999 V2000
    2.4539    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  3  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
Download

3D MOL for HMDB0304835 (Belzutifan)

HMDB0304835
     RDKit          3D
Belzutifan
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.4404    0.8814   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.5269   -0.0027 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3577    1.3548    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    3.0179   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.8107    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    1.6083    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.0541    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.2968    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.8772    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.1106    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.4452    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    1.2118    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.7566    2.5156 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    1.4422    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    0.8753   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.0894   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    1.2444   -3.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.1059   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -1.0849    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5475    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -1.6437    0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9209   -1.2412    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -2.6572    1.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9896   -2.1594    2.5312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -2.5808    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2943   -3.0474    1.4181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -0.1652   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    0.9425   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.5017   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    2.6763   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    1.7022    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    0.2800    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    2.0430    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -0.3269   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -2.0485   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -2.0491    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -3.6650    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -3.0689   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 15 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 20  5  1  0
 18 10  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 14 33  1  0
 18 34  1  0
 21 35  1  6
 22 36  1  0
 23 37  1  1
 25 38  1  6
M  END
Download

3D SDF for HMDB0304835 (Belzutifan)


  Mrv1652309242118172D          

 26 28  0  0  1  0            999 V2000
    2.4539    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  3  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304835

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(OC2=CC(=CC(F)=C2)C#N)C2=C1[C@H](O)[C@H](F)[C@@H]2F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1

> <INCHI_KEY>
LOMMPXLFBTZENJ-ZACQAIPSSA-N

> <FORMULA>
C17H12F3NO4S

> <MOLECULAR_WEIGHT>
383.34

> <EXACT_MASS>
383.043913533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40013112153784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.8777979339999993

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.70057308861965

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.529350190911472

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738557485653073

> <JCHEM_POLAR_SURFACE_AREA>
87.39

> <JCHEM_REFRACTIVITY>
85.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304835 (Belzutifan)

HMDB0304835
     RDKit          3D
Belzutifan
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.4404    0.8814   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.5269   -0.0027 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3577    1.3548    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    3.0179   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.8107    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    1.6083    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.0541    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.2968    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.8772    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.1106    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.4452    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    1.2118    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.7566    2.5156 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    1.4422    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    0.8753   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.0894   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    1.2444   -3.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.1059   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -1.0849    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5475    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -1.6437    0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9209   -1.2412    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -2.6572    1.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9896   -2.1594    2.5312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -2.5808    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2943   -3.0474    1.4181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -0.1652   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    0.9425   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.5017   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    2.6763   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    1.7022    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    0.2800    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    2.0430    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -0.3269   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -2.0485   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -2.0491    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -3.6650    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -3.0689   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 15 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 20  5  1  0
 18 10  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 14 33  1  0
 18 34  1  0
 21 35  1  6
 22 36  1  0
 23 37  1  1
 25 38  1  6
M  END
Download

PDB for HMDB0304835 (Belzutifan)

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       4.581   3.850   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.121   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       7.661   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.121   5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      11.455  -2.310   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.788  -8.470   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       0.877   0.770   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       2.846  -1.941   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17   12   18                                                       
CONECT   18   17                                                            
CONECT   19    8   20   25                                                  
CONECT   20   19    5   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END
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3D PDB for HMDB0304835 (Belzutifan)

COMPND    HMDB0304835
HETATM    1  C1  UNL     1      -4.440   0.881  -1.377  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.543   1.527  -0.003  1.00  0.00           S  
HETATM    3  O1  UNL     1      -4.358   1.355   1.237  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.401   3.018  -0.223  1.00  0.00           O  
HETATM    5  C2  UNL     1      -1.954   0.811   0.134  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.833   1.608   0.069  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.435   1.054   0.176  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.548  -0.297   0.347  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.831  -0.877   0.458  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.972  -0.111   0.397  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.554   0.445   1.501  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.705   1.212   1.398  1.00  0.00           C  
HETATM   13  F1  UNL     1       5.268   1.757   2.516  1.00  0.00           F  
HETATM   14  C9  UNL     1       5.306   1.442   0.167  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.707   0.875  -0.939  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.299   1.089  -2.239  1.00  0.00           C  
HETATM   17  N1  UNL     1       5.765   1.244  -3.269  1.00  0.00           N  
HETATM   18  C12 UNL     1       3.552   0.106  -0.831  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.566  -1.085   0.411  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.817  -0.548   0.307  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.851  -1.644   0.414  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.921  -1.241   1.186  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.066  -2.657   1.258  1.00  0.00           C  
HETATM   24  F2  UNL     1      -1.990  -2.159   2.531  1.00  0.00           F  
HETATM   25  C17 UNL     1      -0.709  -2.581   0.592  1.00  0.00           C  
HETATM   26  F3  UNL     1       0.294  -3.047   1.418  1.00  0.00           F  
HETATM   27  H1  UNL     1      -4.158  -0.165  -1.632  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.526   0.942  -1.158  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.235   1.502  -2.261  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.898   2.676  -0.066  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.324   1.702   0.122  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.106   0.280   2.466  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.204   2.043   0.101  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.103  -0.327  -1.715  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.119  -2.048  -0.569  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.361  -2.049   1.553  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.508  -3.665   1.196  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.719  -3.069  -0.395  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   20
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   19
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   32
CONECT   12   13   14   14
CONECT   14   15   33
CONECT   15   16   18   18
CONECT   16   17   17   17
CONECT   18   34
CONECT   19   20   20   25
CONECT   20   21
CONECT   21   22   23   35
CONECT   22   36
CONECT   23   24   25   37
CONECT   25   26   38
END
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SMILES for HMDB0304835 (Belzutifan)

CS(=O)(=O)C1=CC=C(OC2=CC(=CC(F)=C2)C#N)C2=C1[C@H](O)[C@H](F)[C@@H]2F
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INCHI for HMDB0304835 (Belzutifan)

InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulphonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrileGenerator
Chemical FormulaC17H12F3NO4S
Average Molecular Weight383.34
Monoisotopic Molecular Weight383.043913533
IUPAC Name3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Traditional Name3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)C1=CC=C(OC2=CC(=CC(F)=C2)C#N)C2=C1[C@H](O)[C@H](F)[C@@H]2F
InChI Identifier
InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
InChI KeyLOMMPXLFBTZENJ-ZACQAIPSSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.49ALOGPS
logP1.88ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.53ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.82 m³·mol⁻¹ChemAxon
Polarizability33.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+182.28932859911
AllCCS[M+H-H2O]+179.57132859911
AllCCS[M+Na]+185.51232859911
AllCCS[M+NH4]+184.79532859911
AllCCS[M-H]-176.56732859911
AllCCS[M+Na-2H]-175.76432859911
AllCCS[M+HCOO]-175.0232859911
DeepCCS[M+H]+178.73730932474
DeepCCS[M-H]-176.34130932474
DeepCCS[M-2H]-209.61130932474
DeepCCS[M+Na]+184.88630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 10V, Negative-QTOFsplash10-001i-0009000000-8a73cd867799672a9c262021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 20V, Negative-QTOFsplash10-0019-2916000000-bcd1f4a41b3ee79111592021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 40V, Negative-QTOFsplash10-004r-9332000000-50d2412a4845bdb894622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 10V, Positive-QTOFsplash10-001i-0009000000-903484d4c9c21c50c00c2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 20V, Positive-QTOFsplash10-001i-0109000000-d310f7e756797ed257912021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 40V, Positive-QTOFsplash10-000i-0249000000-613921935447226120062021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59053536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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