3D structure for (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL (DB07648)

4369435
  -OEChem-10051721063D

47 50  0     1  0  0  0  0  0999 V2000
   -4.3542   -1.1293   -1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745   -2.5134    0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.2570    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.7429   -0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    3.9744    0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.0792   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    0.4339   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.5709   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.8866    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.6891    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.7900   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.9619   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.1666    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    0.9235   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -0.4201   -0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1066   -1.5970   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.6776    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.1389   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -0.2196    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -1.3042    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    4.0706    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -2.9512   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -3.0317    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.8343   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.9149    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -3.6685   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -1.2222    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    2.8600    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    1.5023   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    1.4877    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.1968   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.2508   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.0520   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -1.1960    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.1560   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.0118    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.8072    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -1.5838    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    5.0784    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.4469   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -3.5900    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.0740   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.2174    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -4.7226   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -1.7639    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.5611   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -3.0533    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 46  1  0  0  0  0
  2 20  1  0  0  0  0
  2 47  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07648

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1

> <INCHI_KEY>
TWEONIHFGKSPLC-MRXNPFEDSA-N

> <FORMULA>
C21H20N4O2

> <MOLECULAR_WEIGHT>
360.4091

> <EXACT_MASS>
360.158625904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6693594980199135

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77222577164222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.4772100550000005

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.999797854269591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.268452344536104

> <JCHEM_PKA_STRONGEST_BASIC>
6.308215526250897

> <JCHEM_POLAR_SURFACE_AREA>
94.06000000000002

> <JCHEM_REFRACTIVITY>
106.6734

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 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 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL (DB07648)

Structure for (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL (DB07648)