3D structure for (2R)-2-[(1R)-1-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid (DB08375)

131704308
  -OEChem-02072016263D

41 42  0     1  0  0  0  0  0999 V2000
    1.3573   -0.3809    2.1956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -3.4793   -0.8050 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    4.0978    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    1.3620    1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.1067   -1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -0.6411   -2.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    2.4901   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.3362    0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.8803   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    1.1137   -1.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -1.8102    0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -4.0931    1.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.0765    1.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6044    1.9757    1.0706 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8499   -1.3406    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -1.4803    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.2494   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    3.2767    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    1.0969    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    0.4122   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.2927   -1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.6681   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -1.0747   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.8038   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -3.0894    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    3.1788   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.6132    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    2.2451    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -2.3133    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.8361    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.0714   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    3.4738   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -3.5635    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.8035   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -1.4555   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.0991   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.9056    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -5.0695    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184    4.2534   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    2.9199   -2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128    2.9370   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 20  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  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
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 35  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08375

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(SCC(=C)C(=N1)C(O)=O)[C@H](NC(=O)C(=N/OC)\C1=CSC(N)=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1

> <INCHI_KEY>
NRYMPLKBKFIWQC-YVCCLBOHSA-N

> <FORMULA>
C14H15N5O5S2

> <MOLECULAR_WEIGHT>
397.429

> <EXACT_MASS>
397.051459995

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997275020276859

> <JCHEM_AVERAGE_POLARIZABILITY>
37.569816003641705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-1-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.31090236054656895

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.178918589247644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6419968967895584

> <JCHEM_PKA_STRONGEST_BASIC>
3.5837321121186383

> <JCHEM_POLAR_SURFACE_AREA>
156.33

> <JCHEM_REFRACTIVITY>
94.63639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <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 (2R)-2-[(1R)-1-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid (DB08375)

Structure for (2R)-2-[(1R)-1-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid (DB08375)