3D structure for N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide (DB06942)

25113615
  -OEChem-10051720533D

54 56  0     1  0  0  0  0  0999 V2000
    2.5694   -1.7361    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    2.5196    1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.6238    0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -2.0571   -1.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -1.5974    1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050   -0.5740   -0.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.3581   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7651   -0.8963   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -0.7643    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    0.5208    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -1.4442   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.6435    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.6419    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    2.8099    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -3.1497   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    2.8569    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -2.6645   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.5660   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    2.1919    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9821    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.8975   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    3.6099   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    2.2356    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -2.5326    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -1.4481   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.7655    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    2.9446   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.2968    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.1164   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2562   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -1.9243   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.6137    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330   -0.7294   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.5219    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    1.3965    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    1.7158   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.6982    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.7328   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    3.7603    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    2.7678    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -3.7570   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -3.7805   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    4.0866   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.6363    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -3.5780    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -1.6457   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    4.1620   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    1.7315    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -2.8074    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -0.8522   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    2.9810   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -2.1439    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -1.2621    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057   -0.3423    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 28  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 28  2  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 27  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1=CC=CC=C1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

> <INCHI_KEY>
RNZKCCPFUWHBFY-IBGZPJMESA-N

> <FORMULA>
C22H26N4O2

> <MOLECULAR_WEIGHT>
378.4674

> <EXACT_MASS>
378.205576096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671286878523

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30202691067491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8533843943333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392221639339201

> <JCHEM_PKA_STRONGEST_BASIC>
11.483657848512285

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
119.95710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-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 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide (DB06942)

Structure for N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide (DB06942)