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XIB : Summary
Code ![](/pdbe/static/images/help.png)
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XIB
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
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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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C20 H22 N2 O6
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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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386.398 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 |
Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(C)C(=O)O)cc1 |
SMILES
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CACTVS |
3.385 |
C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LKRYTYVDKGHSPS-DYVFJYSZSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
TYR
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DAL
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-11-21
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Last modified at ![](/pdbe/static/images/help.png)
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2023-08-25
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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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