3D structure for (2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (DB03437)

9600418
  -OEChem-12201913473D

45 46  0     1  0  0  0  0  0999 V2000
    3.6350    1.7170   -0.3786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -3.4168    0.3134 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -2.6713    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.9698   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    3.7860   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    1.2370    2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.6830   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -0.3945   -0.7227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    1.1686   -0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    1.3541   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -1.3289   -0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832   -3.4024   -0.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    0.0529   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -0.7664    0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9760    1.0706   -0.7730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9496    1.6371    0.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0629   -0.3705   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    0.0895    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -2.2427    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    3.1452    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    1.0185    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.5144    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.9208    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -1.8755    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -2.6432   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    3.5287   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -0.5784    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    1.3830   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -0.7331   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3535    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -0.3935   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -1.3711   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909    0.3097   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.8424    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.8656    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    0.3292    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.9861   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.6633    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   -3.6378    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.7788    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -2.9854   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -4.4161   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    4.5672   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    3.3814    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265    3.3311   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 25  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 40  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03437

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=CS1)C(=N\OC)\C(=O)N([H])[C@H](C=O)[C@@]1([H])SC(C)(C)[C@@H](N1[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1

> <INCHI_KEY>
YVNKGXXVZIQNIV-RKMXGKDGSA-N

> <FORMULA>
C14H19N5O5S2

> <MOLECULAR_WEIGHT>
401.461

> <EXACT_MASS>
401.082760123

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15467976564889108

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87574090906214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-[(1R)-1-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-2.218989283005386

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.363621800951647

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.781310167374653

> <JCHEM_PKA_STRONGEST_BASIC>
7.737139847197627

> <JCHEM_POLAR_SURFACE_AREA>
156.00000000000003

> <JCHEM_REFRACTIVITY>
94.8844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <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 (2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (DB03437)

Structure for (2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (DB03437)