3D structure for 2,4-deoxy-4-guanidino-5-N-acetyl-neuraminic acid (DB03420)

17754002
  -OEChem-01032017133D

45 45  0     1  0  0  0  0  0999 V2000
    1.5690   -0.9006   -0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.1044   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -2.8789    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -0.3765    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -2.3743   -1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -1.0930   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    2.9128   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    1.4979   -1.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    0.7418    1.9739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    0.9477    3.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    2.5197    2.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.6522   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1472   -0.7808   -0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5469    1.2783    0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0384    0.9953    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.8526    0.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2957   -0.4743    0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9493   -1.9108    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7235   -0.6892   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.3299   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    2.5549   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.3856    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    3.2792   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.6686   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.0028   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.3720    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.6060   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.3080    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -1.7019    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.1270    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.9695    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.3398   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -3.3317   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -1.6200   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -3.7871    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.9046    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    2.5657   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    3.9553   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.8593   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -0.5115    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -2.6464   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.1206    4.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    1.4346    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.9630    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    2.9366    2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 22  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1

> <INCHI_KEY>
DAAUVSVERFXBSX-IHICSVBISA-N

> <FORMULA>
C12H22N4O7

> <MOLECULAR_WEIGHT>
334.3257

> <EXACT_MASS>
334.148849078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005914198199752971

> <JCHEM_AVERAGE_POLARIZABILITY>
32.03566903253606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-4-[(diaminomethylidene)amino]-5-acetamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-5.876338823894986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.912011560271212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.353888550952383

> <JCHEM_PKA_STRONGEST_BASIC>
12.105290787751025

> <JCHEM_POLAR_SURFACE_AREA>
200.72000000000003

> <JCHEM_REFRACTIVITY>
74.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic 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 2,4-deoxy-4-guanidino-5-N-acetyl-neuraminic acid (DB03420)

Structure for 2,4-deoxy-4-guanidino-5-N-acetyl-neuraminic acid (DB03420)