3D structure for 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide (DB07390)

449486
  -OEChem-11201922403D

37 38  0     1  0  0  0  0  0999 V2000
    4.2880    0.7604   -1.2585 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    1.1479   -0.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -3.0919   -1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.8703    1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.5700   -0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073   -3.2109    0.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.0371   -0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.0850    1.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975    0.2250    1.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.0386   -0.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3452   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.0552   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -2.5469   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    1.2472    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    2.1208   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -0.5245    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    2.5401    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    3.4138   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    3.6234    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -4.6412    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.1517   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545    0.6763   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.8324    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -0.9310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -0.3224   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.3592   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    0.4096    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    1.9686   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.6801    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    2.7034    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    4.2574   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    4.6301    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -5.1387    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -4.8644   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -4.9815    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    0.2122   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430    0.8837    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07390

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)NC1=NNC(=S)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1

> <INCHI_KEY>
RKWXKADYTDWZIJ-VIFPVBQESA-N

> <FORMULA>
C13H15N5O2S2

> <MOLECULAR_WEIGHT>
337.421

> <EXACT_MASS>
337.066716129

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90920883754299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.8056013933333332

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21262009772127

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.23115717939006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766262289867508

> <JCHEM_POLAR_SURFACE_AREA>
94.62

> <JCHEM_REFRACTIVITY>
89.38239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-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-2-yl)-ureido]-N-methyl-3-phenyl-propionamide (DB07390)

Structure for 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide (DB07390)