3D structure for {(4Z)-2-[(1R,2R)-1-Amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid (DB01641)

46936180
  -OEChem-11061916033D

45 47  0     1  0  0  0  0  0999 V2000
   -3.2423    3.7585    0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.9518   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.9366   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -1.7144   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -0.9766    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.4773    0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.3979    2.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.5444   -1.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -2.2117    1.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    1.4015    0.9431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9351    0.2961    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    2.7328    0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2551   -0.7750   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.7593   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -0.1777   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -1.4307    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -0.2213   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.1037   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.7554   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    0.8698   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.9186   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -1.0873    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    1.1394   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.3821   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -0.8302    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    0.2667    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    1.2082    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    2.9876    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -2.4780    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -0.8377    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -2.1452   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    2.0288   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    3.7494   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.5506   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    2.1582    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.5374    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    1.3140   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    2.3803   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.9930   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    4.6063    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893   -1.4865    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    0.4478    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.4106    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -2.9785    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -0.9131   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 45  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 38  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=C2C(\C=C3/N=C(N(CC(O)=O)C3=O)[C@@]([H])(N([H])[H])[C@@]([H])(C)O)=CN([H])C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1

> <INCHI_KEY>
JUWJATLABHTRDF-JURWUIOISA-N

> <FORMULA>
C17H19N5O4

> <MOLECULAR_WEIGHT>
357.3639

> <EXACT_MASS>
357.143704121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59735370616522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-3.2596272742376105

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.763675098986306

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.755350564489949

> <JCHEM_PKA_STRONGEST_BASIC>
7.563747981911662

> <JCHEM_POLAR_SURFACE_AREA>
158.03

> <JCHEM_REFRACTIVITY>
95.69219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <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 {(4Z)-2-[(1R,2R)-1-Amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid (DB01641)

Structure for {(4Z)-2-[(1R,2R)-1-Amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid (DB01641)