3D structure for 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid (DB01935)

657144
  -OEChem-10051719453D

32 32  0     1  0  0  0  0  0999 V2000
    3.1321   -3.1357   -0.2867 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.1522   -1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    3.7179    0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    2.8380   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -0.8027    0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.0259    0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8112   -2.1651    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -3.2403    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.9973    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.0931    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -1.0384   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    0.1942   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.3621    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.1715    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    0.0402   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    1.1452   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    2.6910    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -2.0006   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -3.0940    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -2.2677    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -3.3240    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -4.1624    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.6880    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.1240    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.8934   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.1935    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    1.4232   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    2.0321    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    0.0203   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.0182    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.9852   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    4.5803    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01935

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)NC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

> <INCHI_KEY>
REPVVNYZORKKPQ-SNVBAGLBSA-N

> <FORMULA>
C12H15NO3S

> <MOLECULAR_WEIGHT>
253.317

> <EXACT_MASS>
253.077264041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996171895071109

> <JCHEM_AVERAGE_POLARIZABILITY>
25.668428403203936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl}acetic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5638774999999996

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.040148222970005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112389816259238

> <JCHEM_PKA_STRONGEST_BASIC>
-5.383332072581178

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.21940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-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 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid (DB01935)

Structure for 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid (DB01935)