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CRO : Summary
Code ![](/pdbe/static/images/help.png)
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CRO
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One-letter code ![](/pdbe/static/images/help.png)
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TYG
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Molecule name ![](/pdbe/static/images/help.png)
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{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C15 H17 N3 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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319.313 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(O)cc2 |
SMILES
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CACTVS |
3.385 |
C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UZCDFHUXSDKGEZ-NGDPAIJVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (23 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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THR
TYR
GLY
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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