3D structure for +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE (DB07985)

444406
  -OEChem-10051721123D

50 51  0     1  0  0  0  0  0999 V2000
   -3.7089   -3.1787    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -1.6585    1.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    4.5231    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    3.3387    1.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    1.3924    0.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -0.8429    0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -1.4216    0.0498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1153   -1.2370    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.7739   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.9028    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.1525   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -0.5331   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.9782    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.1710   -1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -2.1966    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.1409   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    0.7263   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.5751   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.9917   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    2.1476   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    0.9493    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -1.3522   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.0899    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    3.3463    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871    0.1425    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -3.5912   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -2.2054   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -2.1919    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.5266    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -1.5180   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.1498   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.1678    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -2.8216    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    0.9603    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -1.0650   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.5408   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -2.5618   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.9960   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    3.0229   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.9484    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -2.1836   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -2.7502   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361   -3.9980    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -4.3756   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    4.6159   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    5.3544    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    4.2717    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.2000    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9265    1.5354    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867   -0.4859    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 24  2  0  0  0  0
  4 47  1  0  0  0  0
  5 25  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 25  2  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  2  0  0  0  0
 14 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1

> <INCHI_KEY>
PVALLOSAENRPQO-INIZCTEOSA-N

> <FORMULA>
C20H24N4O2

> <MOLECULAR_WEIGHT>
352.4302

> <EXACT_MASS>
352.189926032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999365647161929

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81468977491015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.3523541740000002

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.946705795090708

> <JCHEM_POLAR_SURFACE_AREA>
126.04

> <JCHEM_REFRACTIVITY>
123.9263

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-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 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE (DB07985)

Structure for +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE (DB07985)