3D structure for 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE (DB08409)

449242
  -OEChem-10051721203D

41 41  0     1  0  0  0  0  0999 V2000
    0.1594    3.1843   -0.2828 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0627    1.8520   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    4.1159    0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    3.8453   -1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.1944   -1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -2.6104    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -3.4609   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -1.6405   -0.1676 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7860   -3.3022   -0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -0.1280    0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -2.1204   -0.3025 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.6716    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.6777   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    1.2611    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.1732    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    0.2379   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.3081    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.8204    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.0087    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -1.0834   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    0.0159    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.8132   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.3009   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702   -2.5004    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    3.5739    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    2.2471    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    2.1183   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.7934   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.8246    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    2.1382    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    0.5619    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.8841    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    4.0870    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    0.2742    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    1.8455    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.4181    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -0.8106    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -1.0300   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    0.4487    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -2.8341   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029   -3.5410    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 34  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DB08409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)CCC[P@@](O)(=O)OCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)

> <INCHI_KEY>
LNMNPGKCSJFAGN-UHFFFAOYSA-N

> <FORMULA>
C13H17N2O8P

> <MOLECULAR_WEIGHT>
360.2564

> <EXACT_MASS>
360.072252042

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994053700697203

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4578921402776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{hydroxy[(4-nitrophenyl)methoxy]phosphoryl}butanamido)acetic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.008148283666666992

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7761680532780404

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8789852069942827

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9005438424195267

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
81.05969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-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 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE (DB08409)

Structure for 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE (DB08409)