3D structure for 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid (DB01820)

447392
  -OEChem-11151914223D

70 72  0     1  0  0  0  0  0999 V2000
   -3.8247   -2.5829    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    1.1231   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    2.6194   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.1685    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    0.1840    1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    2.9282    1.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.1299    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -0.5117    0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -1.9829   -0.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.0505   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.6171    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -0.3742    0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9390    0.7841    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    1.7569   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    1.8623   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.9919    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.0725    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.7578    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.0313    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -3.2236   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.2339   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    2.6274   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -4.5582   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    2.8352   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -4.5831    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    3.5881   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    3.6917   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.1067   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    0.2527    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    2.2442    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.7080   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -5.8856    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.6116   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8883   -0.1120    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -1.8141   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -1.7178   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -2.3189   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    3.1344    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -0.2055    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    1.5797    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.2580    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -0.0310   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -0.8178    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.6427    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -3.3446   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -4.0475   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -2.4144   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.0668    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7580   -1.1921    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    2.5844   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.2382   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -4.7099   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -5.3880    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    2.9423   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -4.4583    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -3.7445    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    4.2519   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    4.4340   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -6.7434    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -6.0226   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -5.8823    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -0.1530   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755   -1.1007    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6276    0.6233    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8671   -0.1217    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -2.2968   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.1112   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -3.1815   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.7927    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.5210    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 29  2  0  0  0  0
  3 30  2  0  0  0  0
  4 38  1  0  0  0  0
  4 69  1  0  0  0  0
  5 39  1  0  0  0  0
  5 70  1  0  0  0  0
  6 38  2  0  0  0  0
  7 39  2  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 49  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 51  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 32  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 38  1  0  0  0  0
 31 35  2  0  0  0  0
 31 39  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 36  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  2  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CCCCC)C(=O)[C@H](CC1=CC=C(N(C(=O)C(O)=O)C2=CC=CC=C2C(O)=O)C2=CC=CC=C12)N([H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1

> <INCHI_KEY>
UESXELNYBIOROE-QHCPKHFHSA-N

> <FORMULA>
C29H31N3O7

> <MOLECULAR_WEIGHT>
533.5723

> <EXACT_MASS>
533.216200361

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95615833130542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-N-{4-[(2S)-2-acetamido-2-(pentylcarbamoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid

> <JCHEM_LOGP>
3.448051481999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.504466854937092

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.528974367045326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9399351522025516

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
143.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic 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 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid (DB01820)

Structure for 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid (DB01820)