3D structure for F-Loop of Vitamin B12 (DB02576)

7311735
  -OEChem-10051719583D

15 14  0     1  0  0  0  0  0999 V2000
   -0.8795    1.2235   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.1382   -0.5712 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.0678    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9231    0.0175    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.1705   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    0.1930    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -0.8260    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.9515    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.2711   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -1.0951   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -2.0793    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0298   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.1221   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.6205   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    1.0542   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB02576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXKKHQJGJAFBHI-VKHMYHEASA-O/SDF?record_type=3d

> <SMILES>
C[C@H](O)C[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1

> <INCHI_KEY>
HXKKHQJGJAFBHI-VKHMYHEASA-O

> <FORMULA>
C3H10NO

> <MOLECULAR_WEIGHT>
76.1176

> <EXACT_MASS>
76.076238947

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974931472948333

> <JCHEM_AVERAGE_POLARIZABILITY>
8.773112157317955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropan-1-aminium

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-0.8989858526666668

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.30440731292659

> <JCHEM_PKA_STRONGEST_BASIC>
9.599757264176668

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
31.922700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 F-Loop of Vitamin B12 (DB02576)

Structure for F-Loop of Vitamin B12 (DB02576)