3D structure for 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA (DB06976)

445841
  -OEChem-10051720543D

49 53  0     1  0  0  0  0  0999 V2000
    6.8426    0.3707    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.4214   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.6094    0.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855    0.6082    1.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -0.4856    0.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407   -1.7291   -0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.3238    0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -1.8847   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.3394    0.4008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9112    2.2937   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    3.5272   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    2.9442   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.1289    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.6457    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    0.4752    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.9707    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3060   -0.0441   -0.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6768    0.9536   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    2.1291   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.9907   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694    1.5297    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.3387   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.4346   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.8435   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    0.3081    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -0.6411   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.2059   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.6005    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    2.5213   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.8943   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    4.1822   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    4.1122    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    2.8726   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    3.5047    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -0.9474   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    0.4993   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    1.2847   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    2.9065   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1322    2.5748   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9090    2.2870    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7100    0.9804    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -2.3760   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    1.1613    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -3.0810   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -3.9103   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    0.5178    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.3787    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -2.5541   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    0.6645    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 27  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 46  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 49  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06976

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1

> <INCHI_KEY>
IWOOJEZSDPRYAZ-WFASDCNBSA-N

> <FORMULA>
C19H22N6O2

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.180423978

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9935362225680988

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94150533545349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.2700690670844081

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.686155613127235

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.433581648174416

> <JCHEM_PKA_STRONGEST_BASIC>
9.214120202362027

> <JCHEM_POLAR_SURFACE_AREA>
102.15

> <JCHEM_REFRACTIVITY>
105.028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-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 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA (DB06976)

Structure for 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA (DB06976)