Np mrd loader

Showing NP-Card for Bn-NCC-1 (NP0335993)

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Record Information
Version2.0
Created at2024-09-11 04:13:21 UTC
Updated at2024-09-11 04:13:21 UTC
NP-MRD IDNP0335993
Secondary Accession NumbersNone
Natural Product Identification
Common NameBn-NCC-1
DescriptionBn-NCC-1 belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review a small amount of articles have been published on Bn-NCC-1.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335993 (Bn-NCC-1)


  Mrv2104 05262306452D          

 52 56  0  0  0  0            999 V2000
    1.7033   -2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    0.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -5.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -5.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -4.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    5.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    4.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    4.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    5.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
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 18 35  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
Download

3D MOL for NP0335993 (Bn-NCC-1)

Download
3D SDF for NP0335993 (Bn-NCC-1)

  Mrv2104 05262306452D          

 52 56  0  0  0  0            999 V2000
    1.7033   -2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    0.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -5.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -5.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -4.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    5.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    4.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    4.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    5.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)

> <INCHI_KEY>
GVQYIMKPSDOTAH-UHFFFAOYNA-N

> <FORMULA>
C37H40N4O11

> <MOLECULAR_WEIGHT>
716.744

> <EXACT_MASS>
716.269358124

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
75.03668753962556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

> <JCHEM_LOGP>
2.6809146299999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.009159919002888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5065544828189417

> <JCHEM_POLAR_SURFACE_AREA>
248.80999999999995

> <JCHEM_REFRACTIVITY>
188.59050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335993 (Bn-NCC-1)
Download
PDB for NP0335993 (Bn-NCC-1)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       3.179  -5.149   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.721   4.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.697   2.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.283   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.457   4.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.075   5.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.252   7.009   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.737   1.732   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.523   0.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.067   1.400   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.756   0.575   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.663   1.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.195   1.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.791  -0.374   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.199  -0.834   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.233  -2.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.477  -3.712   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.141  -3.835   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.964  -2.534   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.550  -2.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.772  -2.190   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.679  -0.552   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.375   0.271   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.861   1.650   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.840   2.840   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.129  -1.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.619  -1.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.812  -2.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.842  -4.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.469  -4.923   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.279  -6.438   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.714  -7.273   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.738  -5.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.527  -4.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.038  -4.923   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.791  -6.497   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.601  -7.713   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.020  -9.210   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.136 -10.282   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.369  -0.114   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.993   0.377   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.373   1.830   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.106   3.015   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.737   3.110   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.655  -9.706   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.837  -7.505   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.342   8.099   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.943   9.590   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.834   7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.924   8.791   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.415   8.392   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.525  10.282   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3                                                            
CONECT    3    2    4   10                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   47                                                       
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   14   26   28                                                  
CONECT   28   16   27   29                                                  
CONECT   29    1   28   30                                                  
CONECT   30   17   29   31                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   20   33   35                                                  
CONECT   35   18   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   22   40   42                                                  
CONECT   42   24   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   38                                                            
CONECT   46   31                                                            
CONECT   47    7   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

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3D PDB for NP0335993 (Bn-NCC-1)
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SMILES for NP0335993 (Bn-NCC-1)
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C
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INCHI for NP0335993 (Bn-NCC-1)
InChI=1/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H40N4O11
Average Mass716.7440 Da
Monoisotopic Mass716.26936 Da
IUPAC Name2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
Traditional Name2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C
InChI Identifier
InChI=1/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
InChI KeyGVQYIMKPSDOTAH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrapyrroles and derivatives  
Sub ClassNot Available
Direct ParentTetrapyrroles and derivatives  
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Aryl-aldehyde
    • 

  • Substituted pyrrole
    • 

  • 1,3-dicarbonyl compound
    • 

  • Pyrrole
    • 

  • Pyrroline
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.68ChemAxon
pKa (Strongest Acidic)3.51ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area248.81 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity188.59 m³·mol⁻¹ChemAxon
Polarizability75.04 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available