3D structure for 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide (DB04378)

446917
  -OEChem-10051720343D

80 82  0     1  0  0  0  0  0999 V2000
    0.4340   -2.0056   -3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    0.9132    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -1.0399    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.9030    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.5154   -1.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -1.5162   -0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    1.7562    1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.4514   -1.3759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2632    0.3280   -2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.0857   -1.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0040    2.8488   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.6092   -0.6966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    3.9484   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.0428   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    3.6296    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    5.2910   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -3.2394    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    1.2363    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -1.2379    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -3.0598    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -3.6011   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    1.3727    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -1.2011   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.2418    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -3.7833   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -3.6036    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.1996   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    1.6736    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    1.3274   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    1.8013    1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800   -0.2279    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    1.6283    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491   -0.9388    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    1.1666    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0380   -0.2551    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8887    1.8504    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -2.4320    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    1.9462    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0577    1.1395    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    1.1686   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    0.3144   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.5819   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.0792   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.7728   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    3.1590   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.9588    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    4.0571   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -3.3475    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -3.7521   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.8307   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -1.7354   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    2.7495    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    4.4641    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.4529    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    5.5557   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    6.0933   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    5.2600   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -1.9604   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.7743    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -3.7509   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.4577   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -2.1864   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -3.1001    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -4.0658   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -3.7445    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    0.9310   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.8162    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    1.1825   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.0366    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9565   -0.7947   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204    2.9367    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    1.6328    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.9762    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111   -2.7955   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.8382    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.8353    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.5555    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.8995    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    3.0010    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9831    1.6720    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 58  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 50  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 51  1  0  0  0  0
  7 32  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 59  1  0  0  0  0
 21 25  2  0  0  0  0
 21 60  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  2  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 28 30  2  0  0  0  0
 28 67  1  0  0  0  0
 29 32  2  0  0  0  0
 29 68  1  0  0  0  0
 30 32  1  0  0  0  0
 30 69  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 70  1  0  0  0  0
 36 39  1  0  0  0  0
 36 71  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

> <INCHI_KEY>
APJAEXGNDLFGPD-AWCRTANDSA-N

> <FORMULA>
C32H41N3O4

> <MOLECULAR_WEIGHT>
531.6856

> <EXACT_MASS>
531.309706815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001970840070179472

> <JCHEM_AVERAGE_POLARIZABILITY>
59.74982646975991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,5S)-5-[(4-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.957456738333332

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.539957741043352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.556130635702397

> <JCHEM_PKA_STRONGEST_BASIC>
3.2954810309728453

> <JCHEM_POLAR_SURFACE_AREA>
113.67999999999999

> <JCHEM_REFRACTIVITY>
156.12969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide (DB04378)

Structure for 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide (DB04378)