3D structure for N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 (DB03768)

466960
  -OEChem-10051720223D

83 85  0     1  0  0  0  0  0999 V2000
   -3.9530    0.3458    1.7755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.9631    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    0.6886    2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -0.0690    2.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.1020   -1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.5189   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    2.2500    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.8303    0.6198 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7752   -0.1560    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    1.9431   -0.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -1.5413    0.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1476   -1.6098    0.9911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0517   -0.7497    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -2.4673    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -1.2081   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.6530   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.8017   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1022   -3.1490   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    2.8743   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    0.4181   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -2.3538    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    1.7600    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -4.5820   -2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -3.0588   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    2.8016   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    4.2655   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -1.6166    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.8913   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.1093   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    2.0700   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    1.9507    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    2.6831    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -1.3582    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.6308   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775   -1.8194    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    0.6325   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148   -0.1141   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308    3.0643   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    3.7968   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197    3.9873   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.8894   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.3021    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -1.0638   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.2945    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -3.5148    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.2318    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -0.5271   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -1.1107   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    0.3599    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -2.7946   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -3.3108   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.8549    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -2.4982   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    2.7078   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -3.0079    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.7974   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381   -4.8992   -3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -4.6596   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -5.2831   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -3.4988   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799   -2.0204   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -3.5929   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    3.5923   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.8581   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    2.9518   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    5.0244   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    4.3215    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    4.5344   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -1.2010    2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -3.4738   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    2.6428   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.5734   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    1.2436    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    2.5561    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -0.7757    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -3.0186   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    0.6510   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.0947   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.0284   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    0.3285    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241    3.2122   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    4.5150   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    4.8540   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 55  1  0  0  0  0
  5 20  2  0  0  0  0
  6 35  1  0  0  0  0
  6 37  1  0  0  0  0
  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 49  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
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 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
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 18 24  1  0  0  0  0
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 19 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1

> <INCHI_KEY>
WRUVOSYKHXGAQN-GKRYNVPLSA-N

> <FORMULA>
C30H43N3O6S

> <MOLECULAR_WEIGHT>
573.744

> <EXACT_MASS>
573.287256813

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011296216343997944

> <JCHEM_AVERAGE_POLARIZABILITY>
62.0127100792632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.522283994999998

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37281532580738

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.964792126263212

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3545016090817519

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999999

> <JCHEM_REFRACTIVITY>
154.47689999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 (DB03768)

Structure for N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 (DB03768)