3D structure for 3‐(5‐([(3Z)‐6‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

9949238
  -OEChem-10261720153D

42 44  0     0  0  0  0  0  0999 V2000
    0.2446    1.2443   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    2.3738   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036    0.6990    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983    0.5245    0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -1.7355   -0.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.5775   -1.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -0.8848    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.5874    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.1230    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -1.5951   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -0.5037    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.1615    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.2689    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -0.2505    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.1614    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.8596   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -2.1599   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.8906   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    0.9301   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -1.0856    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2400   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    1.2043    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.7504    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    0.4012    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -1.2787    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -0.4941    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -2.2143   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -2.0051    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    1.1376    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.3936    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    0.3387    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.6534    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    0.8521   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -1.4045   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.5227   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -3.0001   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    2.4331   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.9752    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.1301   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -1.3918    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3557    2.5966   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440    1.5189   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  1  0  0  0  0
  2 41  1  0  0  0  0
  3 24  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C1=C(N([H])C(\C([H])=C2/C(=O)N([H])C3=C([H])C(O)=C([H])C([H])=C23)=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O4/c1-9-12(5-6-17(22)23)10(2)19-15(9)8-14-13-4-3-11(21)7-16(13)20-18(14)24/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-

> <INCHI_KEY>
YEVBDKUJUCJAMN-ZSOIEALJSA-N

> <FORMULA>
C18H18N2O4

> <MOLECULAR_WEIGHT>
326.352

> <EXACT_MASS>
326.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.460870404179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[(3Z)-6-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.756849718333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.291565199071306

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.169142567270761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0764810361325745

> <JCHEM_POLAR_SURFACE_AREA>
102.42

> <JCHEM_REFRACTIVITY>
92.44800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[(3Z)-6-hydroxy-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid

> <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 3‐(5‐([(3Z)‐6‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

Structure for 3‐(5‐([(3Z)‐6‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid