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B92 : Summary
Code ![](/pdbe/static/images/help.png)
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B92
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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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(3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic 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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C29 H35 N5 O9
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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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597.616 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)C(CC(=O)O)NC(=O)C1C=C2CCCCC2N3N1C(=O)N(C3=O)CC(CCC(=O)O)NC(=O)Cc4ccccc4 |
Canonical SMILES
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CACTVS |
3.352 |
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C3=O)C[C@H](CCC(=O)O)NC(=O)Cc4ccccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H35N5O9/c1-17(35)21(15-26(39)40)31-27(41)23-14-19-9-5-6-10-22(19)33-28(42)32(29(43)34(23)33)16-20(11-12-25(37)38)30-24(36)13-18-7-3-2-4-8-18/h2-4,7-8,14,20-23H,5-6,9-13,15-16H2,1H3,(H,30,36)(H,31,41)(H,37,38)(H,39,40)/t20-,21-,22-,23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BGEXQSKGWCDSIQ-MLCQCVOFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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78 (43 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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2009-11-05
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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