3D structure for N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE (DB07112)

6914624
  -OEChem-10051720563D

28 29  0     0  0  0  0  0  0999 V2000
   -4.1598   -3.0782   -0.0068 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    2.5322    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.6604    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -0.0578    0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -1.6524    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.0798   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.2225   -0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.7836    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.5988   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.2096   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.2508   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.6920    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -1.0469    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.4713   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.6308   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    1.2356    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   -0.1308    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.0055   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -0.6620    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    2.7651    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.5497   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.9480    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -0.4531    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.0593   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.0819   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -0.4255   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.6629   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.5068    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C2=CC=CC(I)=C2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)

> <INCHI_KEY>
FUMNLXHPILGSLC-UHFFFAOYSA-N

> <FORMULA>
C12H9IN2O4

> <MOLECULAR_WEIGHT>
372.1153

> <EXACT_MASS>
371.960700206

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2591184658715566

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27733750102253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.5459340621532962

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.455852600142186

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8095464336517977

> <JCHEM_PKA_STRONGEST_BASIC>
1.8476234990049398

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
75.38239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 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-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE (DB07112)

Structure for N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE (DB07112)