3D structure for [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester (DB04107)

9600423
  -OEChem-10051720283D

70 74  0     0  0  0  0  0  0999 V2000
    3.8153    1.8332   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    5.2615    0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    3.7944   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.9466    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.1974    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -2.5169   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.0193    0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -0.7805   -0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3387    0.6439    1.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5876    0.3072   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -0.5469   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    0.3056   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -1.1083   -2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.0332   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.2362   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.1071   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.4032   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -1.3164    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.6201   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -2.8956   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -1.9792   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -1.0626    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.0022    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -2.1083    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -3.4752    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.7738    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267   -3.5092    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -3.3580    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    3.0904    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    4.0577   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -0.5055   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740   -0.2017    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4985   -0.5322   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330    0.0756    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575   -0.2551   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    6.2900    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3749    0.0488    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    7.5520    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7919    0.3373    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.0840   -2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    0.5230   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.8210   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -1.2320   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.9580   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -3.1210   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -3.9636   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -0.0905    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -1.9500    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -3.6429    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -3.4693    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -4.2684    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.5065    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.2095    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -4.4638   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -4.1876    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    2.9811    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    3.4725    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.0122   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -0.1711    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084   -0.7678   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835    0.3050    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850   -0.2846   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    6.4795   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    5.9692    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    7.3734    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    7.8753    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    8.3610    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3304    0.8408    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8020    0.6883    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5397    0.5339   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 36  1  0  0  0  0
  3 30  2  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  2  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
  8 31  1  0  0  0  0
  8 58  1  0  0  0  0
  9 39  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 39  2  0  0  0  0
 10 70  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 37  2  0  0  0  0
 34 61  1  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 36 38  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-

> <INCHI_KEY>
RNOYCNIZOAIUSV-LSWMGQQCSA-N

> <FORMULA>
C29H31N7O3

> <MOLECULAR_WEIGHT>
525.6015

> <EXACT_MASS>
525.248837893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0041182418453591

> <JCHEM_AVERAGE_POLARIZABILITY>
58.67147880512758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.2376319780000005

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.15826888577202

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156602822497

> <JCHEM_POLAR_SURFACE_AREA>
140.5

> <JCHEM_REFRACTIVITY>
159.4465

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 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 [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester (DB04107)

Structure for [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester (DB04107)