3D structure for (2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (DB07182)

10172821
  -OEChem-11201922363D

51 52  0     1  0  0  0  0  0999 V2000
    1.0445    2.2904   -1.1500 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1762    3.2970   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    1.0753   -1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    2.2008    2.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.0635    2.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -3.2812    0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -2.3983   -1.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -4.0940    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    1.9782    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    3.3566   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.1057    0.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5800    2.7341   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    1.4354   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.2583   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.9861    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    0.8343   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.1429    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.6242   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -2.3938   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.8749   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -0.0807    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.1935   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -2.7598   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -0.6367    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    0.6376    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   -0.2775    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -3.2390   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    1.5000    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.9431    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    4.2870   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    3.6196   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.6249    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    3.4689   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    2.5498    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.6104   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.6799   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    3.7010   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -0.8675    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    0.0544   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.1597   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -0.3655    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    1.9067   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -3.7322   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    2.1192    3.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.3490    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    0.9175   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -0.7103    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.4404   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -1.7033   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -4.0681   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -4.7728    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 27  2  0  0  0  0
  7 27  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NC1=CC=CC(=C1)C(CP(O)(=O)CCCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)

> <INCHI_KEY>
HFRHWTYCVGKGIE-UHFFFAOYSA-N

> <FORMULA>
C19H24N3O4P

> <MOLECULAR_WEIGHT>
389.392

> <EXACT_MASS>
389.150443263

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37937083863626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(diaminomethylidene)amino]phenyl}-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.9312921208808054

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9765313710501236

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8979474201168252

> <JCHEM_PKA_STRONGEST_BASIC>
10.921195562295058

> <JCHEM_POLAR_SURFACE_AREA>
139.0

> <JCHEM_REFRACTIVITY>
106.42940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic 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 (2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (DB07182)

Structure for (2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (DB07182)