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6D3 : Summary
Code ![](/pdbe/static/images/help.png)
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6D3
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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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(2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)
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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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C22 H33 N11 O7
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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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563.567 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=C(O)C(N)CCN(CC1OC(C(O)C1O)n2cnc3c2ncnc3N)CCCn4nnc(c4)CC(C(O)=O)N |
SMILES
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CACTVS |
3.385 |
N[CH](CCN(CCCn1cc(C[CH](N)C(O)=O)nn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
c1c(nnn1CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1c(nnn1CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H33N11O7/c23-12(21(36)37)2-5-31(3-1-4-32-7-11(29-30-32)6-13(24)22(38)39)8-14-16(34)17(35)20(40-14)33-10-28-15-18(25)26-9-27-19(15)33/h7,9-10,12-14,16-17,20,34-35H,1-6,8,23-24H2,(H,36,37)(H,38,39)(H2,25,26,27)/t12-,13-,14+,16+,17+,20+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ADSMXCDKXYTNGH-WPWKUSFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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73 (40 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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2016-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2017-03-10
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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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