3D structure for [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde (DB02275)

17754118
  -OEChem-10051719523D

34 35  0     1  0  0  0  0  0999 V2000
   -1.4067    2.1921   -0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.5259   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    1.2992    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.1922   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -0.8858    0.8197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -2.9520   -0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    0.4383    0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9278    0.2581   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.4261    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.0887   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -0.9033    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.0532   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.5495    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.3881   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -2.0772    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.7597   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.8617    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.2349   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    1.0286    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    1.0330    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.3365   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.2309   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -1.2498    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -1.7996   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    1.0177    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -0.5533   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.0796   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -1.7848    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -2.6000    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -1.2401   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    1.5689    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.2741    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -3.7824   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -2.4947   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2C=CC(=O)C=C2)N=C(CN)N(CC=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1

> <INCHI_KEY>
MONOYMGQJZJGBR-NSHDSACASA-N

> <FORMULA>
C13H15N3O3

> <MOLECULAR_WEIGHT>
261.2765

> <EXACT_MASS>
261.111341361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1557026606092163

> <JCHEM_AVERAGE_POLARIZABILITY>
25.907581885914496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4S)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.770728231532302

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.541365619127467

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0641854786200264

> <JCHEM_PKA_STRONGEST_BASIC>
7.743649028322349

> <JCHEM_POLAR_SURFACE_AREA>
92.82999999999998

> <JCHEM_REFRACTIVITY>
70.8384

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-01 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 [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde (DB02275)

Structure for [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde (DB02275)