3D structure for 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (DB04342)

5488645
  -OEChem-10051720333D

56 59  0     1  0  0  0  0  0999 V2000
    4.4441    1.1122   -0.2088 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -0.5171   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -2.9002   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -2.5380    1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -3.2571    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.0734    1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.1103    2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    1.7143    2.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    2.1706    2.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0154    1.3569   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.8791    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -0.5291   -0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    2.3969   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.4717   -0.9981 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823    2.2503   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    1.0709   -0.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.8267   -0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1482   -1.7288   -1.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2112   -2.2063    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5615    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.8828   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -0.3863   -2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -0.2634    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.5026   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.9162    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -2.8258   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    1.1581    0.8456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4953    1.2119    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.7455    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.4747    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    1.9979   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    1.3091   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    0.5235   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    2.0467   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613    1.3095   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    3.5841    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -2.5953   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.2089   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.6758   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.9451   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4880   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -1.2453   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.8110    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -1.8874   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.9182   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -3.6553   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -3.5365    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -0.1425    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.5771   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459   -0.0554    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    2.6604   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    2.0768    3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    4.0849    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2517    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    3.2911    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776    0.7877   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 29  1  0  0  0  0
  8 52  1  0  0  0  0
  9 29  2  0  0  0  0
 10 35  1  0  0  0  0
 10 56  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 48  1  0  0  0  0
 31 34  2  0  0  0  0
 31 49  1  0  0  0  0
 33 35  2  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 34 51  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04342

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@]1(NC(=O)[C@H](C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1

> <INCHI_KEY>
JWCSIUVGFCSJCK-LIUKBUMOSA-N

> <FORMULA>
C20H20N6O9S

> <MOLECULAR_WEIGHT>
520.473

> <EXACT_MASS>
520.101246958

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0033430690598233

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28999174444218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.17177606533333378

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5275299023657887

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810763276869573

> <JCHEM_PKA_STRONGEST_BASIC>
-1.665511338351454

> <JCHEM_POLAR_SURFACE_AREA>
206.29999999999998

> <JCHEM_REFRACTIVITY>
133.70410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (DB04342)

Structure for 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (DB04342)