NP-MRD: Showing NP-Card for Neuromedin B (4-10) (NP0339146)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 19:54:05 UTC

Updated at

2024-09-11 19:54:06 UTC

NP-MRD ID

NP0339146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neuromedin B (4-10)

Description

Neuromedin B (4-10) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. This structure shows the 4-10 fragment of neuromedin B. Neuromedin B (4-10) is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016482D          

 60 63  0  0  1  0            999 V2000
   14.8085  -20.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952  -24.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017  -19.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430  -14.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655  -14.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879  -15.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2070  -26.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8615  -26.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328  -14.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551  -15.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147  -25.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237  -26.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223  -17.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896  -17.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7449  -16.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8850  -23.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9692  -18.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1770  -24.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1356  -17.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036  -20.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -16.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4832  -21.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1279  -23.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2776  -15.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3523  -24.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243  -17.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0768  -25.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0625  -23.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7314  -25.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -16.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3897  -17.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1467  -18.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2588  -19.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831  -22.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8102  -15.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6607  -21.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953  -23.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672  -17.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6794  -17.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -21.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7073  -24.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878  -15.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2432  -16.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113  -25.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -21.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307  -16.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9504  -22.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7916  -19.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999  -16.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569  -17.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3055  -22.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3054  -23.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813  -19.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654  -15.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934  -21.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436  -23.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120  -17.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346  -16.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933  -22.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345  -18.6902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
 23  2  1  1  0  0  0
  3 60  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  2  0  0  0  0
 12 29  2  0  0  0  0
 30 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 60  1  0  0  0  0
 31 15  1  6  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 16 25  1  0  0  0  0
 32 17  1  1  0  0  0
 17 26  1  0  0  0  0
 18 25  2  0  0  0  0
 18 44  1  0  0  0  0
 19 26  2  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 20 33  1  0  0  0  0
 21 43  1  0  0  0  0
 21 46  2  0  0  0  0
 22 47  1  0  0  0  0
 22 36  1  0  0  0  0
 23 34  1  0  0  0  0
 23 52  1  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 28 37  1  0  0  0  0
 28 41  1  1  0  0  0
 29 44  1  0  0  0  0
 30 49  1  0  0  0  0
 30 35  1  0  0  0  0
 31 50  1  0  0  0  0
 31 38  1  0  0  0  0
 32 48  1  0  0  0  0
 32 39  1  0  0  0  0
 33 53  2  0  0  0  0
 33 48  1  0  0  0  0
 34 51  1  6  0  0  0
 34 40  1  0  0  0  0
 35 42  2  0  0  0  0
 35 54  1  0  0  0  0
 36 55  2  0  0  0  0
 36 51  1  0  0  0  0
 37 47  1  0  0  0  0
 37 56  2  0  0  0  0
 38 57  2  0  0  0  0
 38 49  1  0  0  0  0
 39 58  2  0  0  0  0
 39 50  1  0  0  0  0
 40 59  2  0  0  0  0
 40 45  1  0  0  0  0
M  END


  Mrv1652303102016482D          

 60 63  0  0  1  0            999 V2000
   14.8085  -20.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952  -24.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017  -19.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430  -14.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655  -14.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879  -15.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2070  -26.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8615  -26.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328  -14.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551  -15.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147  -25.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237  -26.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223  -17.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896  -17.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7449  -16.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8850  -23.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9692  -18.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1770  -24.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1356  -17.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036  -20.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -16.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4832  -21.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1279  -23.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2776  -15.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3523  -24.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243  -17.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0768  -25.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0625  -23.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7314  -25.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -16.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3897  -17.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1467  -18.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2588  -19.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831  -22.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8102  -15.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6607  -21.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953  -23.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672  -17.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6794  -17.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -21.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7073  -24.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878  -15.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2432  -16.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113  -25.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -21.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307  -16.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9504  -22.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7916  -19.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999  -16.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569  -17.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3055  -22.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3054  -23.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813  -19.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654  -15.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934  -21.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436  -23.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120  -17.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346  -16.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933  -22.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345  -18.6902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
 23  2  1  1  0  0  0
  3 60  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  2  0  0  0  0
 12 29  2  0  0  0  0
 30 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 60  1  0  0  0  0
 31 15  1  6  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 16 25  1  0  0  0  0
 32 17  1  1  0  0  0
 17 26  1  0  0  0  0
 18 25  2  0  0  0  0
 18 44  1  0  0  0  0
 19 26  2  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 20 33  1  0  0  0  0
 21 43  1  0  0  0  0
 21 46  2  0  0  0  0
 22 47  1  0  0  0  0
 22 36  1  0  0  0  0
 23 34  1  0  0  0  0
 23 52  1  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 28 37  1  0  0  0  0
 28 41  1  1  0  0  0
 29 44  1  0  0  0  0
 30 49  1  0  0  0  0
 30 35  1  0  0  0  0
 31 50  1  0  0  0  0
 31 38  1  0  0  0  0
 32 48  1  0  0  0  0
 32 39  1  0  0  0  0
 33 53  2  0  0  0  0
 33 48  1  0  0  0  0
 34 51  1  6  0  0  0
 34 40  1  0  0  0  0
 35 42  2  0  0  0  0
 35 54  1  0  0  0  0
 36 55  2  0  0  0  0
 36 51  1  0  0  0  0
 37 47  1  0  0  0  0
 37 56  2  0  0  0  0
 38 57  2  0  0  0  0
 38 49  1  0  0  0  0
 39 58  2  0  0  0  0
 39 50  1  0  0  0  0
 40 59  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/t22-,23-,28-,30-,31+,32-,34-/m1/s1

> <INCHI_KEY>
MVOFLIKDVHKCBK-FVNKCRITSA-N

> <FORMULA>
C40H53N11O8S

> <MOLECULAR_WEIGHT>
847.983

> <EXACT_MASS>
847.379928417

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
88.33978105109249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-4.0123453446386055

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.51891414460158

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7700704498436108

> <JCHEM_PKA_STRONGEST_BASIC>
12.857921397206297

> <JCHEM_POLAR_SURFACE_AREA>
309.3999999999999

> <JCHEM_REFRACTIVITY>
232.9183000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      27.643 -39.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.511 -44.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.870 -36.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.440 -26.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.976 -26.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.777 -28.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.386 -49.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.608 -50.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.848 -27.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.650 -29.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.587 -47.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.031 -49.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.788 -32.229   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.661 -33.498   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.057 -30.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.652 -44.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.209 -34.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.064 -45.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.386 -32.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.220 -38.333   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.197 -30.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.035 -40.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.639 -43.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.185 -29.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.524 -45.707   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.872 -32.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.010 -47.159   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.117 -44.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.232 -48.096   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.451 -30.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.394 -31.867   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.674 -34.284   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.883 -36.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.302 -42.262   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.579 -29.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.500 -40.751   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.245 -43.289   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.859 -31.988   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.802 -33.015   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.429 -40.993   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      27.454 -45.948   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      13.044 -29.691   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      26.587 -30.966   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      32.501 -47.224   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      23.092 -39.603   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      24.137 -31.420   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      27.907 -41.899   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      22.011 -35.674   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      16.986 -30.718   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      20.266 -33.136   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      24.837 -42.141   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      21.103 -43.773   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.418 -36.823   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.242 -28.180   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.628 -39.482   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      25.468 -43.299   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.196 -33.378   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.465 -31.625   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.894 -41.113   0.000  0.00  0.00           O+0
HETATM   60  S   UNK     0      14.998 -34.888   0.000  0.00  0.00           S+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   60                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    5   24                                                       
CONECT   10    6   24                                                       
CONECT   11    7   27                                                       
CONECT   12    8   29                                                       
CONECT   13   30   14                                                       
CONECT   14   13   60                                                       
CONECT   15   31   24                                                       
CONECT   16   28   25                                                       
CONECT   17   32   26                                                       
CONECT   18   25   44                                                       
CONECT   19   26   43                                                       
CONECT   20   45   33                                                       
CONECT   21   43   46                                                       
CONECT   22    1   47   36                                                  
CONECT   23    2   34   52                                                  
CONECT   24    9   10   15                                                  
CONECT   25   16   18   27                                                  
CONECT   26   17   19   46                                                  
CONECT   27   11   25   29                                                  
CONECT   28   16   37   41                                                  
CONECT   29   12   27   44                                                  
CONECT   30   13   49   35                                                  
CONECT   31   15   50   38                                                  
CONECT   32   17   48   39                                                  
CONECT   33   20   53   48                                                  
CONECT   34   23   51   40                                                  
CONECT   35   30   42   54                                                  
CONECT   36   22   55   51                                                  
CONECT   37   28   47   56                                                  
CONECT   38   31   57   49                                                  
CONECT   39   32   58   50                                                  
CONECT   40   34   59   45                                                  
CONECT   41   28                                                            
CONECT   42   35                                                            
CONECT   43   19   21                                                       
CONECT   44   18   29                                                       
CONECT   45   20   40                                                       
CONECT   46   21   26                                                       
CONECT   47   22   37                                                       
CONECT   48   32   33                                                       
CONECT   49   30   38                                                       
CONECT   50   31   39                                                       
CONECT   51   34   36                                                       
CONECT   52   23                                                            
CONECT   53   33                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60    3   14                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Value	Source
TRP-Ala-THR-gly-his-phe-met-NH2	HMDB
(2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidate	Generator
(2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidate	Generator
(2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidic acid	Generator

Chemical Formula

C₄₀H₅₃N₁₁O₈S

Average Mass

847.9830 Da

Monoisotopic Mass

847.37993 Da

IUPAC Name

(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCC[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(O)=N

InChI Identifier

InChI=1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/t22-,23-,28-,30-,31+,32-,34-/m1/s1

InChI Key

MVOFLIKDVHKCBK-FVNKCRITSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Histidine or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Thioether
Azacycle
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organonitrogen compound
Amine
Organooxygen compound
Organosulfur compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.73	ALOGPS
logP	-4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	12.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	309.4 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	232.92 m³·mol⁻¹	ChemAxon
Polarizability	88.34 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

HMDB0013017

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029245

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neuromedin B (4-10) (NP0339146)

MOL for NP0339146 (Neuromedin B (4-10))

3D MOL for NP0339146 (Neuromedin B (4-10))

3D SDF for NP0339146 (Neuromedin B (4-10))

3D-SDF for NP0339146 (Neuromedin B (4-10))

PDB for NP0339146 (Neuromedin B (4-10))

3D PDB for NP0339146 (Neuromedin B (4-10))

SMILES for NP0339146 (Neuromedin B (4-10))

INCHI for NP0339146 (Neuromedin B (4-10))

Structure for NP0339146 (Neuromedin B (4-10))

3D Structure for NP0339146 (Neuromedin B (4-10))