3D structure for 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (DB07872)

42628060
  -OEChem-10051721103D

52 55  0     1  0  0  0  0  0999 V2000
   10.2507   -2.9649    0.6800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -1.2828    0.6202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -2.3991   -1.3860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    1.8169   -0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    2.1616   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812   -2.2292    0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.8098   -0.0630 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.4389    0.4617    0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.2795   -0.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963    0.0657    0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.0902    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3413    0.6783    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.7135   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.1660    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    0.1890   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    0.6961   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.0585   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    0.2674   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -0.1958   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0247    0.6011   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -1.2748   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    0.9693   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -0.0240   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -1.1888   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    1.0551    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9882   -0.4296   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580   -1.5117    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -1.1012    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.2976    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2099   -0.9284    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9664    1.4313    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7682    0.2807    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    2.1789    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.5562    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.0837    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.4021   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.3049   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -0.9278    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    0.4348    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.5003   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -0.9055   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -0.4794    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -1.1626   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2313    1.5374   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    1.8421    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -2.0324   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    1.9661    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0169   -0.3741   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    2.1719   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8022   -1.8090    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4515    2.3970    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8353    0.4150    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C1)NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1

> <INCHI_KEY>
IYGIXVNAMZPBDK-CQSZACIVSA-N

> <FORMULA>
C22H20ClFN4O3S

> <MOLECULAR_WEIGHT>
474.936

> <EXACT_MASS>
474.092867128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01756344177548572

> <JCHEM_AVERAGE_POLARIZABILITY>
45.782533457555594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.6775683269999995

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.736919519902719

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567439565888662

> <JCHEM_PKA_STRONGEST_BASIC>
5.252988374196797

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
122.71329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (DB07872)

Structure for 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (DB07872)