3D structure for N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide (DB07499)

24856354
  -OEChem-11191918273D

37 38  0     0  0  0  0  0  0999 V2000
   -3.2499   -1.2206   -1.8620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    2.7410    1.2709 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -3.0931   -0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -1.5624    1.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    0.8839   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.5754    0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.1228   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    2.2921   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    1.3371   -2.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -1.1891    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.3211    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.9597    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.0898    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -2.1711    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -1.6269   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.2772   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -2.1108   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    1.4801   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.8135   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    1.5814    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    2.1233   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.3916    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -1.5652    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    0.7051    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.5158    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -1.7890    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -3.0335    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.7430    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.1543    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.7986    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -2.9169   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.5294    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    2.7083   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    2.5055    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.7955   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    0.7673   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    2.5396   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 20 32  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NCCCCNC(=O)C1=CSC(=N1)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)

> <INCHI_KEY>
VSIFMASDYAMOAN-UHFFFAOYSA-N

> <FORMULA>
C12H16N6OS2

> <MOLECULAR_WEIGHT>
324.425

> <EXACT_MASS>
324.082700544

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.418407736919896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(diaminomethylidene)amino]butyl}-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.5542531546666666

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.619440282718042

> <JCHEM_PKA_STRONGEST_BASIC>
11.205970530529232

> <JCHEM_POLAR_SURFACE_AREA>
119.28

> <JCHEM_REFRACTIVITY>
92.68910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <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-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide (DB07499)

Structure for N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide (DB07499)