NP-MRD: Showing NP-Card for 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid (NP0276312)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 00:21:48 UTC

Updated at

2022-09-09 00:21:48 UTC

NP-MRD ID

NP0276312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202212D          

 60 64  0  0  0  0            999 V2000
   -4.7236   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    4.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -4.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 22 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  2  0  0  0  0
 14 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -7.0784   -3.2866   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306   -2.7660   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628   -2.4816   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -2.4508   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -2.8218   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -2.4567   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -3.2982   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -4.7879   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -5.5261   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -6.7436   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -4.8585    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -2.5018   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.9054   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -2.4592   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.1720    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.0175    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    0.2710    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.4630    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.7468    0.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    2.9682    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    3.6346    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    2.9048   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    1.8032   -0.9176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.3283   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    0.1596   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -1.1257   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.2361   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    2.1728    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    2.0643    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.5538    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.2885    2.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    1.3491    2.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    3.1733    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    4.2989    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    5.5014    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    6.6863    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    7.2318    1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445    7.2390    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.4868   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    4.8345   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    4.7531   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    3.6697   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    5.9401   -2.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    2.5420    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    2.6551   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    2.4218   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    2.5536   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.3965   -2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924    2.8378   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -2.3613    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.6565    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -2.1406    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.5883    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307   -2.2296    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -3.2440    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -4.7095    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -5.2753    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -6.7549    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -7.3787    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -7.4620    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1117   -3.1656    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -3.1194    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246   -1.4074   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.2112   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -3.8585   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -5.0757   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -5.1000   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -4.5715    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -3.8465   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.2974    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1055    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    4.6964    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    1.3759   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.1533   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    1.3853   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465    3.0825    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    1.9507    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    4.0026    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    4.4807    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    5.2699   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    5.6718   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    7.1919    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    5.4999   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    5.1878   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    6.8476   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    3.6854    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    1.9904    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    3.1996   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    1.4535   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    3.2769    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -2.1244    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -3.7297    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -2.8032    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -5.1260   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -5.0221    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -4.8347    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -5.0145    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -8.0286    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 47  1  0
 47 48  2  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 39  2  0
 39 40  1  0
 40 41  1  0
 41 43  1  0
 41 42  2  0
 39 20  1  0
 20 21  2  0
 21 22  1  0
 22 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 36 37  2  0
 33 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 30 31  2  0
 28 24  2  0
 24 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 16 50  1  0
 50 51  1  0
 51 52  1  0
 52 54  1  0
 52 53  2  0
 50 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 60  1  0
 58 59  2  0
 12  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 18 44  1  0
 19 20  1  0
 23 22  1  0
  6 26  1  0
 55 14  1  0
 49 90  1  0
 46 88  1  0
 46 89  1  0
 45 86  1  0
 45 87  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
 21 72  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  1  0
 29 75  1  0
 29 76  1  0
 32 77  1  0
 23 73  1  0
 25 74  1  0
 13 69  1  0
 17 70  1  0
 19 71  1  0
 51 91  1  0
 51 92  1  0
 54 93  1  0
 56 94  1  0
 56 95  1  0
 57 96  1  0
 57 97  1  0
 60 98  1  0
  8 66  1  0
  8 67  1  0
 11 68  1  0
  5 64  1  0
  5 65  1  0
  4 62  1  0
  4 63  1  0
  3 61  1  0
M  END


  Mrv1652309092202212D          

 60 64  0  0  0  0            999 V2000
   -4.7236   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    4.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -4.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 22 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  2  0  0  0  0
 14 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)C(CC(O)=O)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41-42H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <INCHI_KEY>
MOTVYDVWODTRDF-JRHDEHKPSA-N

> <FORMULA>
C40H38N4O16

> <MOLECULAR_WEIGHT>
830.756

> <EXACT_MASS>
830.22828116

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
85.34786245570923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_LOGP>
3.512340196666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.5328760553229857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1642906884188022

> <JCHEM_POLAR_SURFACE_AREA>
355.76

> <JCHEM_REFRACTIVITY>
201.3214000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -8.817  -0.971   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.833  -2.156   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.367  -3.600   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.316  -1.896   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.761  -6.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.334  -5.740   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.971  -7.846   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.292   1.677   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.733   0.242   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.814   1.910   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.091   7.773   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.914   8.766   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.338   5.776   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.007   7.857   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.866   4.494   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.388   4.731   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.943   6.167   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.330  -1.804   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.782  -0.365   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.850  -2.049   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.902  -6.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.174  -7.826   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.622  -8.349   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.997  -8.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25    6   27                                                  
CONECT   27   26   12                                                       
CONECT   28   24   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   22   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   20   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   18   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   16   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   14   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈N₄O₁₆

Average Mass

830.7560 Da

Monoisotopic Mass

830.22828 Da

IUPAC Name

3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)C(CC(O)=O)=C3CCC(O)=O

InChI Identifier

InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41-42H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

InChI Key

MOTVYDVWODTRDF-JRHDEHKPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saccharopolyspora erythraea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.51	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	355.76 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	201.32 m³·mol⁻¹	ChemAxon
Polarizability	85.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid (NP0276312)

MOL for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

3D MOL for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

3D SDF for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

3D-SDF for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

PDB for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

3D PDB for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

SMILES for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

INCHI for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

Structure for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)

3D Structure for NP0276312 (3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid)