3D structure for 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER (DB08643)

4369141
  -OEChem-10051721243D

63 64  0     1  0  0  0  0  0999 V2000
    2.6693   -5.9153   -0.8741 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    3.9609   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    1.9041   -1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.0481    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -2.2758   -1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.8339    0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.0457   -0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -2.4752    0.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    3.1285    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.2413    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2842    2.7478    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104    3.1053   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -3.7739   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9433    2.6642   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.1533    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.1981    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.5385    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -2.7748   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -4.9977   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.4368    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.1773    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -1.9908    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.0257    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.5283   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -1.2854    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.7057    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    4.4386   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    0.5442   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    1.5720    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3086    1.2491   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237    2.2769    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613    2.1154   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    4.1675    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    2.3948    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    3.4554    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    2.7693    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    1.7473    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    3.7779   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    3.4402   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    2.1043   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    0.5517   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -4.1276    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -3.7142   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.4702    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -2.7956    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -1.8288    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -1.5628   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -5.6824   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -4.7059   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -2.9125    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    0.2644   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -2.9719    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    1.5089   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -1.7320    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -6.8726   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    5.4816   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    3.8560   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    4.3911   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7795   -0.1272   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    1.7096    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830    1.1235   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764    2.9515    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882    2.6643   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 55  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CS)(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1

> <INCHI_KEY>
QFAWBPLETHINFK-UNMCSNQZSA-N

> <FORMULA>
C24H31N3O4S

> <MOLECULAR_WEIGHT>
457.586

> <EXACT_MASS>
457.203527185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6831957864612961

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35909792667228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-{2-[(2R)-2-[({[1,1'-biphenyl]-4-yl}methyl)amino]-3-sulfanylpropanamido]acetamido}-3-methylbutanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.665706568

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.217588967173937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96533613888644

> <JCHEM_PKA_STRONGEST_BASIC>
7.335951948041789

> <JCHEM_POLAR_SURFACE_AREA>
96.53000000000002

> <JCHEM_REFRACTIVITY>
126.61259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 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 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER (DB08643)

Structure for 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER (DB08643)