3D structure for 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide (DB07988)

448934
  -OEChem-11201922433D

37 38  0     1  0  0  0  0  0999 V2000
    4.8401   -1.3291    1.0367 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -2.2456   -0.1734 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.2181   -0.9506 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.2581    2.0553 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -3.5750    1.1311 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262   -1.1054   -1.8703 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -3.5032   -0.8316 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    3.5895    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.0964   -1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    0.9633    0.6907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    3.9730   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.0222    0.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -0.2681   -1.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -0.8457   -1.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    1.6987    0.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8651    1.2808    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.0044    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    3.1774    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.0473   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -1.2127    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    0.7089   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -2.3998    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.1399   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -2.3633   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    5.4069   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.4560   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386   -1.4319   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.5272   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    2.0710    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1867    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.6863    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    3.5456   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    5.6881   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    5.7298    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    5.8753   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -0.2749    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -2.0193   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  2  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)[C@H](CC1=C(F)C(F)=C(F)C(F)=C1F)NC(=O)NC1=NN=C(S)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1

> <INCHI_KEY>
HZAXNPDJVFUGDS-BYPYZUCNSA-N

> <FORMULA>
C13H10F5N5O2S2

> <MOLECULAR_WEIGHT>
427.373

> <EXACT_MASS>
427.019606994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.268568238394906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.1711570399999998

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.306491029669978

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.300482659518482

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4336205971874174

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
89.78039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic 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 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide (DB07988)

Structure for 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide (DB07988)