3D structure for 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol (DB02321)

25245776
  -OEChem-10051719533D

34 34  0     1  0  0  0  0  0999 V2000
    0.3314   -1.6940   -0.4899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.2294    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.0003   -1.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    0.2359   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.4216    2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    0.8677    1.1911 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2448    1.6845    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -1.2450   -0.5726 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.2091   -0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334    1.0750   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1403    0.5566    0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8658   -0.7254    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4996   -0.1300   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.2457    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.4440   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -0.0083   -0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2441    0.9327    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.4820   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    1.5465    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774    1.2771    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.4862    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.0541    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    0.6880   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -0.7045    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -2.1825    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    2.7401   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.4563   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.0361   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -0.1491   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    0.5400   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -1.2489    2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896   -1.8375   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -1.8151    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -1.0050   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB02321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1

> <INCHI_KEY>
IQFWYNFDWRYSRA-OEQWSMLSSA-N

> <FORMULA>
C9H17NO6S

> <MOLECULAR_WEIGHT>
267.299

> <EXACT_MASS>
267.077657971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00322860152345672

> <JCHEM_AVERAGE_POLARIZABILITY>
26.332277208852396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.233186655917743

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.31516377364693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8022463307785992

> <JCHEM_PKA_STRONGEST_BASIC>
9.495582400043908

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
59.4888

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+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 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol (DB02321)

Structure for 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol (DB02321)