3D structure for N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE (DB08031)

11987832
  -OEChem-10051721133D

63 67  0     0  0  0  0  0  0999 V2000
   -2.0181   -3.1654    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    2.2537   -0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -2.2155    0.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -1.7584    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.1178   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    0.0730    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    1.7466    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    2.8062   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    2.4110    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    0.7153   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    3.8235   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    3.4303    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    4.4731    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.6567   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    1.0862   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.0846   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -2.5118   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -1.5617   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    2.3182   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.0657   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -3.4440    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -2.8117    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.1676   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    2.3436   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -1.2052   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -3.6736    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.2195   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484   -2.0784   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -3.3098   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230   -0.0224   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    1.0335    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.1855   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -1.4043    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    1.2351    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    2.3135   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.3522   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.9177    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.6437    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    3.3250   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    4.5956   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    3.9273    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    2.9103    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    5.0863    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    5.1480    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -2.6289   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -2.7656   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    3.2595    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -0.9910   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -4.4812    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -3.3985    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    3.3019   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -0.2679   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -4.6233    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -1.7980   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208   -3.9815   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -0.7155    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    0.9155    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279    2.0585    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.9393    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4257    0.0113   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    1.1956   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -0.5178   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -3.0960    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 27  2  0  0  0  0
  3 33  1  0  0  0  0
  3 63  1  0  0  0  0
  4 33  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08031

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(NC(=O)C1=CC=C2C(=C1)N1CCOC3=C(C=CC=C3)C1=C2C1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)

> <INCHI_KEY>
LNQWELVSNCYKDU-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O4

> <MOLECULAR_WEIGHT>
446.5381

> <EXACT_MASS>
446.220557458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993887774324256

> <JCHEM_AVERAGE_POLARIZABILITY>
49.99760814314212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2(7),3,5,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.202533191000001

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.229940274648241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7864705295754604

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3918574235868515

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
127.00759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-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 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE (DB08031)

Structure for N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE (DB08031)