NP-MRD: Showing NP-Card for (2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid (NP0236767)

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Record Information

Version

2.0

Created at

2022-09-06 19:45:10 UTC

Updated at

2022-09-06 19:45:10 UTC

NP-MRD ID

NP0236767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid

Description

Phytochelatin 2, also known as PC2 or (g-glu-cys)2-gly, 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. (2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid was first documented in 2018 (PMID: 29892363). Based on a literature review a small amount of articles have been published on phytochelatin 2 (PMID: 34571424) (PMID: 33421889) (PMID: 31177054).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221452D          

 35 34  0  0  1  0            999 V2000
    3.1895    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.0493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8118    5.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9039    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
M  END

     RDKit          3D

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   -4.2399   -0.5709    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -1.0987   -1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -0.6905   -1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8335   -1.5506   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5362   -0.6923    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -1.8520    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5272    0.5451    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3252   -1.7786   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062221452D          

 35 34  0  0  1  0            999 V2000
    3.1895    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0987    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0236767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCC(O)=N[C@@H](CS)C(O)=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
CGZITCMVSSNQPE-NAKRPEOUSA-N

> <FORMULA>
C18H29N5O10S2

> <MOLECULAR_WEIGHT>
539.58

> <EXACT_MASS>
539.135584502

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.0691563360463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_LOGP>
-3.0953012366130697

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9623111206299972

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8413817771600822

> <JCHEM_PKA_STRONGEST_BASIC>
9.536201316119222

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
124.3132

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0       5.954  10.312   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953   8.002   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.953   6.462   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.619   8.772   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.715   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   6.462   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -2.048   5.692   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -2.048   8.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.382   8.002   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.048  10.312   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.382  11.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.716  10.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.716   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.049   8.002   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.049   6.462   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -7.383   8.772   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -8.717   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.717   6.462   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0     -10.050   5.692   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0     -10.050   8.772   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.384   8.002   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0     -10.050  10.312   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -11.384  11.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.384  12.622   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.718  13.392   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.050  13.392   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.382  12.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.716  13.392   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.048  13.392   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.287   8.002   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.621   8.772   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.287   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   14   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    2   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
(gamma-Glu-cys)2-gly	ChEBI
GammaGlu-cys-gammaglu-cys-gly	ChEBI
H-(gamma-Glu-cys)2-gly-OH	ChEBI
H-gamma-L-Glu-L-cys-gamma-L-glu-L-cys-gly-OH	ChEBI
PC2	ChEBI
(g-Glu-cys)2-gly	Generator
(Γ-glu-cys)2-gly	Generator
H-(g-Glu-cys)2-gly-OH	Generator
H-(Γ-glu-cys)2-gly-OH	Generator
H-g-L-Glu-L-cys-g-L-glu-L-cys-gly-OH	Generator
H-Γ-L-glu-L-cys-γ-L-glu-L-cys-gly-OH	Generator

Chemical Formula

C₁₈H₂₉N₅O₁₀S₂

Average Mass

539.5800 Da

Monoisotopic Mass

539.13558 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

N[C@@H](CCC(O)=N[C@@H](CS)C(O)=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1

InChI Key

CGZITCMVSSNQPE-NAKRPEOUSA-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
Gamma-glutamyl alpha peptide
N-acylglutathione
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phytochelatin (CHEBI:64744 )
pentapeptide (CHEBI:64744 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28184670

KEGG Compound ID

C02755

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704021

PDB ID

Not Available

ChEBI ID

64744

Good Scents ID

Not Available

References

General References

Wei W, Peng H, Xie Y, Wang X, Huang R, Chen H, Ji X: The role of silicon in cadmium alleviation by rice root cell wall retention and vacuole compartmentalization under different durations of Cd exposure. Ecotoxicol Environ Saf. 2021 Dec 15;226:112810. doi: 10.1016/j.ecoenv.2021.112810. Epub 2021 Sep 24. [PubMed:34571424 ]
Lara-Almazan N, Zarazua-Ortega G, Avila-Perez P, Barrera-Diaz CE, Cedillo-Cruz A: Validation and uncertainty estimation of analytical method for quantification of phytochelatins in aquatic plants by UPLC-MS. Phytochemistry. 2021 Mar;183:112643. doi: 10.1016/j.phytochem.2020.112643. Epub 2021 Jan 6. [PubMed:33421889 ]
Bellini E, Borso M, Betti C, Bruno L, Andreucci A, Ruffini Castiglione M, Saba A, Sanita di Toppi L: Characterization and quantification of thiol-peptides in Arabidopsis thaliana using combined dilution and high sensitivity HPLC-ESI-MS-MS. Phytochemistry. 2019 Aug;164:215-222. doi: 10.1016/j.phytochem.2019.05.007. Epub 2019 Jun 6. [PubMed:31177054 ]
Zheng X, Chen S, Zheng M, Peng J, He X, Han Y, Zhu J, Xiao Q, Lv R, Lin R: Development of the HPLC-ELSD method for the determination of phytochelatins and glutathione in Perilla frutescens under cadmium stress conditions. R Soc Open Sci. 2018 May 9;5(5):171659. doi: 10.1098/rsos.171659. eCollection 2018 May. [PubMed:29892363 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid (NP0236767)

MOL for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D MOL for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D SDF for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D-SDF for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

PDB for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D PDB for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

SMILES for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

INCHI for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

Structure for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D Structure for NP0236767 ((2s)-2-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1r)-1-(carboxymethyl-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}butanoic acid)