NP-MRD: Showing NP-Card for (4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid (NP0321630)

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Record Information

Version

2.0

Created at

2022-09-11 23:56:23 UTC

Updated at

2022-09-11 23:56:23 UTC

NP-MRD ID

NP0321630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

Description

Cyclothialidine E 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. Based on a literature review very few articles have been published on Cyclothialidine E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201562D          

 42 44  0  0  1  0            999 V2000
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  8 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122201562D          

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    2.1203    3.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    5.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    6.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    5.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    5.2798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8433    4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6279    4.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    3.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    6.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    6.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602    7.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  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
 14 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C=C(O)C2=C1C(=O)OC[C@H](N=C(O)[C@@H]1[C@H](O)CCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=N[C@H](CSC2)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N5O11S/c1-10-16(32)6-17(33)11-8-42-9-14(21(27)36)29-22(37)13(7-41-25(40)19(10)11)28-23(38)20-15(31)4-5-30(20)24(39)12(26)2-3-18(34)35/h6,12-15,20,31-33H,2-5,7-9,26H2,1H3,(H2,27,36)(H,28,38)(H,29,37)(H,34,35)/t12-,13-,14+,15+,20-/m0/s1

> <INCHI_KEY>
PVRMXRCYXJPYJV-OFCPVLAQSA-N

> <FORMULA>
C25H33N5O11S

> <MOLECULAR_WEIGHT>
611.62

> <EXACT_MASS>
611.189728077

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.15977703030368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-5-[(2S,3R)-3-hydroxy-2-{[(4S,7S)-6,12,14-trihydroxy-4-(C-hydroxycarbonimidoyl)-11-methyl-10-oxo-1,3,4,7,8,10-hexahydro-9,2,5-benzoxathiazacyclododecin-7-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

> <JCHEM_LOGP>
-5.716377326556243

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9618389614732643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.370354440831888

> <JCHEM_PKA_STRONGEST_BASIC>
12.020154617191906

> <JCHEM_POLAR_SURFACE_AREA>
279.88000000000005

> <JCHEM_REFRACTIVITY>
157.33889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-5-[(2S,3R)-3-hydroxy-2-{[(4S,7S)-6,12,14-trihydroxy-4-(C-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1H-9,2,5-benzoxathiazacyclododecin-7-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.908  15.008   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.372  15.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.692  16.990   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.548  18.021   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.157  17.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.301  16.436   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.766  16.911   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.981  14.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.517  14.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.196  12.947   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.341  11.916   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.732  12.471   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.412  10.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.556   9.934   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -7.236   8.428   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.771   7.952   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.627   8.982   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.451   6.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.482   5.301   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.013   5.462   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.712   3.968   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.205   4.288   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.044   5.819   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.711   6.589   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.711   8.129   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.377   5.819   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.377   4.279   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.043   6.589   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.291   5.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.624   6.589   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.958   5.819   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.624   8.129   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.021  10.410   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.165  11.441   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0     -10.165   9.380   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -11.630   9.856   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.774   8.825   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -14.239   9.301   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0     -12.454   7.319   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.950  11.362   0.000  0.00  0.00           C+0
HETATM   41  S   UNK     0     -10.805  12.392   0.000  0.00  0.00           S+0
HETATM   42  C   UNK     0     -11.126  13.899   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   42                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   14   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    8                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃N₅O₁₁S

Average Mass

611.6200 Da

Monoisotopic Mass

611.18973 Da

IUPAC Name

(4S)-4-amino-5-[(2S,3R)-3-hydroxy-2-{[(4S,7S)-6,12,14-trihydroxy-4-(C-hydroxycarbonimidoyl)-11-methyl-10-oxo-1,3,4,7,8,10-hexahydro-9,2,5-benzoxathiazacyclododecin-7-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

Traditional Name

(4S)-4-amino-5-[(2S,3R)-3-hydroxy-2-{[(4S,7S)-6,12,14-trihydroxy-4-(C-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1H-9,2,5-benzoxathiazacyclododecin-7-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C(O)C2=C1C(=O)OC[C@H](N=C(O)[C@@H]1[C@H](O)CCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=N[C@H](CSC2)C(O)=N

InChI Identifier

InChI=1S/C25H33N5O11S/c1-10-16(32)6-17(33)11-8-42-9-14(21(27)36)29-22(37)13(7-41-25(40)19(10)11)28-23(38)20-15(31)4-5-30(20)24(39)12(26)2-3-18(34)35/h6,12-15,20,31-33H,2-5,7-9,26H2,1H3,(H2,27,36)(H,28,38)(H,29,37)(H,34,35)/t12-,13-,14+,15+,20-/m0/s1

InChI Key

PVRMXRCYXJPYJV-OFCPVLAQSA-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

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
Proline or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Hydroxy fatty acid
Phenol
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Lactone
Amino acid
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Primary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Dialkylthioether
Organoheterocyclic compound
Thioether
Carboxylic acid
Azacycle
Alcohol
Primary aliphatic amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
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	-5.7	ChemAxon
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	12.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157.34 m³·mol⁻¹	ChemAxon
Polarizability	59.16 Å³	ChemAxon
Number of Rings	3	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016334

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

101700780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid (NP0321630)

MOL for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

3D MOL for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

3D SDF for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

3D-SDF for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

PDB for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

3D PDB for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

SMILES for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

INCHI for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

Structure for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)

3D Structure for NP0321630 ((4s)-4-amino-5-[(2s,3r)-3-hydroxy-2-{[(4s,7s)-6,12,14-trihydroxy-4-(c-hydroxycarbonimidoyl)-11-methyl-10-oxo-3,4,7,8-tetrahydro-1h-9,2,5-benzoxathiazacyclododecin-7-yl]-c-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoic acid)