3D structure for N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE (DB07377)

448285
  -OEChem-10051721013D

45 45  0     1  0  0  0  0  0999 V2000
    5.7628    2.2452   -0.5621 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.3915    0.5261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -3.1469    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.1587    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.5825   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.1063   -0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -1.8372   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.7109   -0.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.8522   -0.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9828    0.1968   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -2.2032   -0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6761    1.5636   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -2.0603    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    3.0409    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    3.3009    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    4.3098   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.4545   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -0.3999   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.7619   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.5120    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    0.8117   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -1.4623    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.3004    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.4804    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.2083   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    0.3550   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -2.6220   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    1.4487   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    2.2013   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.2653   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.8168    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    2.3002    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -2.7575    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    2.3823    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    3.6755    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    4.0491    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    4.1314   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    4.7179   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    5.0896    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.7703   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.5621   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.6301   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -2.4251    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -2.3259    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -0.2755    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 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
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07377

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CCSC(C)C)[C@]([H])(O)C(=O)NNC(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1

> <INCHI_KEY>
BYBVYIPUGPZRSX-OLZOCXBDSA-N

> <FORMULA>
C15H22ClN3O3S

> <MOLECULAR_WEIGHT>
359.871

> <EXACT_MASS>
359.107039982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9568836426904703

> <JCHEM_AVERAGE_POLARIZABILITY>
37.092492046035986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8293075415036247

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.56150329213099

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.426153746806554

> <JCHEM_PKA_STRONGEST_BASIC>
8.393784133164743

> <JCHEM_POLAR_SURFACE_AREA>
104.44999999999999

> <JCHEM_REFRACTIVITY>
92.9777

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 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 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE (DB07377)

Structure for N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE (DB07377)