3D structure for (2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid (DB03004)

9600398
  -OEChem-11231911313D

46 46  0     1  0  0  0  0  0999 V2000
   -1.9747   -0.7099   -2.9097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    1.8393    0.3630 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4384   -0.0181    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -2.5361    0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.9468    0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -2.8709    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.7991   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    1.3987   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    1.1146    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -0.1178   -0.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    0.3491   -1.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -1.5241    1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    0.9225   -0.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2458    0.5221   -1.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6884    0.1932    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -0.7065   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7983    0.1188    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -2.1333    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.4160   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.2262   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.1755   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -0.8415   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.7723    0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0015    2.3558    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    0.6563    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.0035   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    1.3699   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -0.7640   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.1090   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893   -0.3168    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    0.1465    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -0.9801   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.2870   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.2697   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.6695    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.8719    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -0.3645   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -1.8922   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018   -1.2048   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987    1.7375    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    3.3994    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    2.2671    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -3.4612    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -2.4918    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.5528    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444    2.3211   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2  7  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  2  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 25  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CCCC(=O)N([H])[C@@H]1C(=O)N([C@H](C[S@](C)=O)C(O)=O)[C@]1([H])S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1

> <INCHI_KEY>
UFLVUEXXBDLOEJ-QUNHDKFLSA-N

> <FORMULA>
C13H21N3O7S2

> <MOLECULAR_WEIGHT>
395.452

> <EXACT_MASS>
395.082091421

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99289734739703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-5.487383772019776

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3391513821514947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.846730271801115

> <JCHEM_PKA_STRONGEST_BASIC>
9.494478174194692

> <JCHEM_POLAR_SURFACE_AREA>
167.10000000000002

> <JCHEM_REFRACTIVITY>
90.00330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <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-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid (DB03004)

Structure for (2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid (DB03004)