3D structure for O-(N-acetyl-alpha-D-galactosaminyl)-L-serine (DB02397)

447272
  -OEChem-11191917353D

41 41  0     1  0  0  0  0  0999 V2000
    0.0559    1.2563    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.8741    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.1599   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    3.0604   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    2.9703    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -1.4248    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.7257   -1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -0.4963   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.1880   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.0685    1.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.1069    0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4259    0.9167   -1.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7684    2.2510   -0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4420    2.0076    0.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4905   -0.0309    0.8947 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0834    3.2999    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.0160    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.8427    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.9123    0.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6456   -3.1613   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -1.2886   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.6490    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.3479   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    2.7867   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    1.4352   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -0.4965    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    3.8879    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    3.9073   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -1.6570   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.6983   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    3.9711   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -1.4642    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.0374    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.9006    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    3.8069    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -3.7002    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.9870   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.7721   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -1.1607    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -2.6304    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.3300   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02397

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1

> <INCHI_KEY>
REDMNGDGDYFZRE-WKWISIMFSA-N

> <FORMULA>
C11H20N2O8

> <MOLECULAR_WEIGHT>
308.2851

> <EXACT_MASS>
308.121965626

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.888031155424745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-5.946676476528275

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23157525981552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8036205607305729

> <JCHEM_PKA_STRONGEST_BASIC>
8.81889668490172

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
65.55560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <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 O-(N-acetyl-alpha-D-galactosaminyl)-L-serine (DB02397)

Structure for O-(N-acetyl-alpha-D-galactosaminyl)-L-serine (DB02397)