3D structure for [N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid (DB08229)

46937133
  -OEChem-12051918403D

51 52  0     1  0  0  0  0  0999 V2000
   -0.4371   -0.9407    3.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    0.6208    2.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -2.2321    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.4403   -2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400   -2.4554   -1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.4277    0.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -0.4694    0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    0.8993    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.4816   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.6907    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.7294    1.8377 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0844    0.1675    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.0517    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -1.4089   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    2.7736   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.0292    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    2.9655   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.0379   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    3.5879    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.6414   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    3.9717   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -1.8997   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    4.5941    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -3.5032   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -1.2510    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -3.1323   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    4.7861   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -1.7808   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.0875   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -1.0795   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    2.0052    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.5633   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.7056    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    0.4137    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.7345    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.0872   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    2.3457   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.9504    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    3.4492    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -0.0815    3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    4.1224   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.6122   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    5.2280    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -4.4637    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.1115    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -0.6339    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    5.5697   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -3.8038   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    1.2780    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    1.0187   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -1.7968   -2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 27  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 48  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])N(CC(O)=O)C(=O)CC([H])(O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1

> <INCHI_KEY>
JGMMFVVACJREFE-KRWDZBQOSA-N

> <FORMULA>
C20H23N3O5

> <MOLECULAR_WEIGHT>
385.4137

> <EXACT_MASS>
385.163770861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25426394785524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.05526760089591646

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.939074228698182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752015330607966

> <JCHEM_PKA_STRONGEST_BASIC>
2.997109771913951

> <JCHEM_POLAR_SURFACE_AREA>
124.16999999999999

> <JCHEM_REFRACTIVITY>
103.00360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <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-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid (DB08229)

Structure for [N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid (DB08229)