3D structure for N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide (DB03642)

5287468
  -OEChem-12211921563D

67 70  0     1  0  0  0  0  0999 V2000
    4.9781    2.1314   -0.0762 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -2.2606   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.9596    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.7122   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    0.0220   -0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    0.4560   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -0.3729    2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    0.8638    0.5558 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3350   -1.2530    1.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.0433   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    0.6804    0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.5074    1.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1290   -0.6139    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.3974    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    0.3232    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.1649   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -1.0839    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -1.8487    0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7539   -2.9995   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.9246    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -3.9748   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.2034   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -5.0660   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -4.6168    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -0.3402    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    1.0372   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.4633    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315    0.2853   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    1.2647    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871   -0.0443   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    1.7909    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -0.2693   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929    1.2637   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7370    2.6534    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    1.5354   -1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4536    2.9458   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    2.3952   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.5341    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -0.4549    3.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.6282    2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.2151    3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.4109    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.7032    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.9087    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    0.3097   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.7787   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -2.0985    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -2.2420    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -2.5812   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -3.5563   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -3.4196   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -0.9362   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -4.6233   -2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -5.6773   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -5.7278   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -3.8840    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -5.3853    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -5.0931    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.4697   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    0.1311   -3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    1.4505    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815   -0.4552    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088   -0.8592   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0372    3.0885    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920    1.1048   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3115    3.6114   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6577    2.6398   -2.7495 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 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 25  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 47  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 52  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  2  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 28 32  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 64  1  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  2  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1

> <INCHI_KEY>
VBPPNJCVXGAZDD-PMACEKPBSA-N

> <FORMULA>
C26H30N4O6S

> <MOLECULAR_WEIGHT>
526.605

> <EXACT_MASS>
526.188605402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.369640994286915e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
53.56267074419942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3743832873333335

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.678194678835016

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.028945545028563

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0716419808722506

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
136.25149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic 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-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide (DB03642)

Structure for N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide (DB03642)