3D structure for 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid (DB03714)

444695
  -OEChem-10051720213D

46 47  0     1  0  0  0  0  0999 V2000
   -6.1188   -1.4229   -0.0587 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    0.9265    0.4209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    0.4065   -1.5956 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.9874    1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -2.3332   -1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861   -1.3431   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    2.1657   -1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061   -1.9181    1.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915   -4.1517    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -3.1314   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.5600   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    2.5571   -0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    0.6728    0.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4867   -0.6107   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    0.5379   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    0.9092    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    0.4473    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.9948    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    0.3104   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    0.2012   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.1365    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436   -1.8271    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    1.0419    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.2377    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.4050   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.8122    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.6349   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.8666   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -3.0736    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    0.8725    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -0.4614   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -0.8136   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.0216   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.0640   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.4163    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -1.6406    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.0256    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    1.3256    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    0.9188    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.1287   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.5551   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    2.2866    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    3.3694   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -3.2990   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695   -2.1307   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -4.9639    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 24  2  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 28  2  0  0  0  0
  9 29  1  0  0  0  0
  9 46  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 34  1  0  0  0  0
 12 28  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 33  1  0  0  0  0
 21 35  1  0  0  0  0
 22 29  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 39  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1

> <INCHI_KEY>
OWWCIKSGGKYNHT-ZDUSSCGKSA-N

> <FORMULA>
C17H17F2N2O7P

> <MOLECULAR_WEIGHT>
430.2966

> <EXACT_MASS>
430.07414383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5945436962019452

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73421357011861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.2131286993333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.149747504422514

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49922180808892336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2357625304707125

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
96.39629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 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 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid (DB03714)

Structure for 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid (DB03714)