3D structure for 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER (DB07366)

444238
  -OEChem-10051721013D

50 51  0     1  0  0  0  0  0999 V2000
   -1.3968    1.3431   -0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.0681   -0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.8022   -1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    0.0234   -0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.7567    1.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -2.5510    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -1.7485   -1.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.6705    0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9391   -1.4512    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -1.7222    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -0.4665   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -1.5795    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    1.1156   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.7409    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -2.6043    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -1.7658   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.4554   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467   -2.5702   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    2.5613   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    3.3337    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    1.8861   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    3.4322    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    1.9845   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.7576    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    0.0504    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -2.3730    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -0.8221    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -1.9129    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -2.5955   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    0.3101   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.6475   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -1.3317    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -2.9760    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -1.2793   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.9338    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.0772    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -3.4104   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -1.2974   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.9526    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    2.3128   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    3.3769   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.3832   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -3.0277    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    3.8614    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.2794   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -1.0001   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582   -2.3119   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    4.0337    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    1.4638   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    2.8348    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 18  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07366

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)OCC1=CC=CC=C1)C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1

> <INCHI_KEY>
MOCIXHUQBOUBAK-HNNXBMFYSA-N

> <FORMULA>
C17H26N4O3

> <MOLECULAR_WEIGHT>
334.4133

> <EXACT_MASS>
334.200490718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008484710410175

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28247247396263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.7571614796666659

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.402356008379996

> <JCHEM_PKA_STRONGEST_BASIC>
10.199207716222885

> <JCHEM_POLAR_SURFACE_AREA>
96.69000000000001

> <JCHEM_REFRACTIVITY>
101.96000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 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-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER (DB07366)

Structure for 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER (DB07366)