3D structure for (2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid (DB03417)

6323182
  -OEChem-01032017113D

63 63  0     1  0  0  0  0  0999 V2000
   -0.4167    2.0136   -2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.8303    1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    3.9065    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    4.5344   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    2.1477    2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    0.5588   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.5898   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.4192   -0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.3145   -0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -2.7430    0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -4.4452   -0.8152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -4.9339    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.2260    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.4417   -1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -1.2325    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    0.4237   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.6009    0.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4757    2.2108   -0.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3048    1.3768   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.5829    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.1840   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -0.9758    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -0.3968    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512   -2.0579    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196   -0.2771    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    0.3047   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    3.6589   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.5445    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -1.7648   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -3.9559   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.4887    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -0.7536    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -0.4917   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.2597   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.7370    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.0054   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.2334   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.3938   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    2.2561    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    2.2491   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.5025    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.2015   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    1.0144    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    0.4363   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -0.4735    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    0.3041    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -2.7491    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313   -2.3290   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940   -2.2570    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107   -0.9643    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    0.7386    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -0.3461    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    0.1139   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    1.3672   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    0.1282    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    0.9035    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668   -2.0680    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420   -1.6825   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    4.8474    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776   -5.4207   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -3.8589   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -5.8883   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -4.7266    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3 27  1  0  0  0  0
  3 59  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  2  0  0  0  0
 11 30  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 30  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 39  1  0  0  0  0
 18 27  1  0  0  0  0
 18 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 29  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=NCCC[C@@H](C=O)[C@H](N([H])C(=O)N1CCN(CC1)C(=O)N([H])C(C)(C)C)C(O)=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1

> <INCHI_KEY>
BVNQCAHTTOIOEK-STQMWFEESA-N

> <FORMULA>
C18H33N7O5

> <MOLECULAR_WEIGHT>
427.4985

> <EXACT_MASS>
427.254317201

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000643961220174187

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39071926830546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-{[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino}-6-[(diaminomethylidene)amino]-3-formylhexanoic acid

> <JCHEM_LOGP>
-3.572573293478287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.751472544470202

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4283410855320136

> <JCHEM_PKA_STRONGEST_BASIC>
11.57397389697962

> <JCHEM_POLAR_SURFACE_AREA>
183.45

> <JCHEM_REFRACTIVITY>
109.00600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <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 (2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid (DB03417)

Structure for (2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid (DB03417)