3D structure for 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One (DB03475)

444508
  -OEChem-10051720163D

51 52  0     0  0  0  0  0  0999 V2000
    2.3318    2.5044   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.5198   -2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.0408    2.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    1.1240    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    3.3198    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.3431    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.5186    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    0.2733   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.6993   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -0.4006    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    1.6324   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -0.3495   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.0074    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.7784    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.1347    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -2.4896   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    2.1417    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.3128    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -3.8716    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -2.5068   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.5892    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    1.6747    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -3.9116    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -3.5063   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    2.1416    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.5934   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -1.7418   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    0.4393    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -1.2774    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    1.5474   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.0893   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.3287   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -0.4670   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.2887    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.8661    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -1.8080    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.2391   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    0.1093   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.3810    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -4.1772   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -4.6272    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.5182   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -2.7473   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    3.6538    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -4.9311    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -3.6001    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -3.2636    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -3.3671   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -3.3658   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -4.5400   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    1.4493    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  1  0  0  0  0
  4 51  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  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 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
BNIJJJRESBVRNB-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O5

> <MOLECULAR_WEIGHT>
350.4094

> <EXACT_MASS>
350.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9928342151623664

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8790432570516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.5163178533642334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367751729415675

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.937559612292785

> <JCHEM_PKA_STRONGEST_BASIC>
3.752980982598625

> <JCHEM_POLAR_SURFACE_AREA>
110.10000000000002

> <JCHEM_REFRACTIVITY>
94.74199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One (DB03475)

Structure for 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One (DB03475)