3D structure for N-[(6S)-6-Carboxy-6-(glycylamino)hexanoyl]-D-alanyl-D-alanine (DB02578)

446306
  -OEChem-11211922163D

52 51  0     1  0  0  0  0  0999 V2000
    1.6693   -0.4256    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894   -3.1575   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -2.0609    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.7255   -1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    0.5267   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    0.0068    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935   -1.3443   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388    0.2610    0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.5331    0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.1066    0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2132    2.5028   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -0.1411   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -1.1765    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.3891    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504   -0.9907   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0441    0.7164    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.5197    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.5878    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7651   -2.0890    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.7845   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    3.0231    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    0.9237   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488   -0.7582   -0.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8248    2.2303    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -2.1805   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   -0.7345   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.8591    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.1428   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.1548    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -2.1781    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.4407    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.3615    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.0250   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.7470   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.6903    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.1245    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.6470    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2350   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    3.0576    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    3.6042    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    3.5206   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.3762   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    0.2048    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    3.0267   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276    2.1697    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -2.5899    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -2.2175   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -2.8425   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637   -3.8763   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4969    3.3863    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2975    2.6331   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.0104    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 52  1  0  0  0  0
  7 26  2  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 38  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])CC(=O)N([H])[C@@H](CCCCC(=O)N([H])[C@H](C)C(=O)N([H])[C@H](C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1

> <INCHI_KEY>
RALBRZJHHGWNNU-BBBLOLIVSA-N

> <FORMULA>
C15H26N4O7

> <MOLECULAR_WEIGHT>
374.3895

> <EXACT_MASS>
374.180149206

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68672236294744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-6-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}hexanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-4.907993638695752

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8023318370481283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200242682902443

> <JCHEM_PKA_STRONGEST_BASIC>
8.139539589611806

> <JCHEM_POLAR_SURFACE_AREA>
187.92000000000002

> <JCHEM_REFRACTIVITY>
87.88800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <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-[(6S)-6-Carboxy-6-(glycylamino)hexanoyl]-D-alanyl-D-alanine (DB02578)

Structure for N-[(6S)-6-Carboxy-6-(glycylamino)hexanoyl]-D-alanyl-D-alanine (DB02578)