3D structure for 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril (DB03141)

448667
  -OEChem-03271813483D

73 77  0     1  0  0  0  0  0999 V2000
    2.2786   -0.6788   -0.5446 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.4924    3.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -0.3423   -2.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -0.4916   -1.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.9858   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -6.6445   -1.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    6.2980   -0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.1032   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    0.4635    0.0186 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0162    0.7435   -0.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    4.0026    0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.7223    1.3148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0825   -0.6184    1.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9003    0.5644    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    0.4994    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.2432   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -2.3250   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    1.8558   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.1363    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -3.4741   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.1168    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    3.0376   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -0.2728    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    0.2128    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -4.2984    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -3.7024   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    1.1657    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -0.9696    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    3.9982   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    3.1595   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -0.6100    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.1245    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -0.5359    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -5.3665    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -4.7705   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    1.6085    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.5266    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -5.6025   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    5.0967   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    4.2579   -1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    0.7624    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    5.2265   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    2.9290    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.5585    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -1.5630    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.6358    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    1.5118    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.3189    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.9180    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -2.1547   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.5867    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.5325   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.1547   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.5077    3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.3369    3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    0.5399   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -4.1224    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -3.0637   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    1.8228   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.9773    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    3.9052   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    2.4121   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -0.9310    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845   -0.0650   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071   -0.7984    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -6.0067    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -4.9491   -3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -1.1855    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    5.8438    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    4.3531   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145    1.0932    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -7.1124   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    6.8653   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  2  0  0  0  0
  6 38  1  0  0  0  0
  6 72  1  0  0  0  0
  7 42  1  0  0  0  0
  7 73  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 43  3  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 55  1  0  0  0  0
 24 32  2  0  0  0  0
 24 56  1  0  0  0  0
 25 34  1  0  0  0  0
 25 57  1  0  0  0  0
 26 35  2  0  0  0  0
 26 58  1  0  0  0  0
 27 36  2  0  0  0  0
 27 59  1  0  0  0  0
 28 37  1  0  0  0  0
 28 60  1  0  0  0  0
 29 39  1  0  0  0  0
 29 61  1  0  0  0  0
 30 40  2  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 38  2  0  0  0  0
 34 66  1  0  0  0  0
 35 38  1  0  0  0  0
 35 67  1  0  0  0  0
 36 41  1  0  0  0  0
 36 43  1  0  0  0  0
 37 41  2  0  0  0  0
 37 68  1  0  0  0  0
 39 42  2  0  0  0  0
 39 69  1  0  0  0  0
 40 42  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CN(N(CC2=CC=C(O)C=C2)C(=O)N(CC2=CC=C(O)C=C2)[C@@H]1CC1=CC=CC=C1)S(=O)(=O)C1=CC(=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1

> <INCHI_KEY>
UYUWNNRWESUYOB-FIRIVFDPSA-N

> <FORMULA>
C32H30N4O6S

> <MOLECULAR_WEIGHT>
598.669

> <EXACT_MASS>
598.188605402

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.1714858053031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.519939232666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78919005724933

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.187139961739074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1961870437301503

> <JCHEM_POLAR_SURFACE_AREA>
145.40999999999997

> <JCHEM_REFRACTIVITY>
161.28519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-ylsulfonyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril (DB03141)

Structure for 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril (DB03141)