3D structure for 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID (DB08131)

446560
  -OEChem-10051721153D

52 54  0     1  0  0  0  0  0999 V2000
    3.5207   -0.8428   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    2.4118   -0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -1.0521   -1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.2787   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.3741    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683   -1.4437    1.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -2.8934    0.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.9283   -1.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -4.1679   -0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -0.9283    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.0554    0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0445    1.7865   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.3792    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    2.7668    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.6207   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    2.4601    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -1.7245    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -2.2835    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -0.2255    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -0.1303    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.8953   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.5893   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -0.7103   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    3.0175   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    1.6172    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.6896   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.7318   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    1.3316    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.9435   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774   -1.1393    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    0.8506    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.8012   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    2.1446   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692    2.7896    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    3.7828    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -2.1797    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.8321    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -2.9082    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -0.8307    3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    0.7421    2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.0540    3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -0.3012    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    0.3068    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.0800    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    3.6725   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.1874    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    3.1680   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    0.6984    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -3.7120    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.2460   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -4.9403   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -4.3348   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  7 49  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)C1=CC=C(CCC2=CNC3=C2C(=O)NC(N)=N3)C=C1)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

> <INCHI_KEY>
MYENGRJSPURSQB-HNNXBMFYSA-N

> <FORMULA>
C20H23N5O4

> <MOLECULAR_WEIGHT>
397.4277

> <EXACT_MASS>
397.175004249

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994489145205211

> <JCHEM_AVERAGE_POLARIZABILITY>
42.113651105160415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.211158579666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.069460674789259

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.803969259472986

> <JCHEM_PKA_STRONGEST_BASIC>
1.7120855763703253

> <JCHEM_POLAR_SURFACE_AREA>
149.67

> <JCHEM_REFRACTIVITY>
108.08819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID (DB08131)

Structure for 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID (DB08131)