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X2P : Summary
Code ![](/pdbe/static/images/help.png)
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X2P
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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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(1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
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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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C25 H25 Cl F 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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501.935 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 |
N13C5(N(CC(C)O)C(C1=C4CCN(Cc2ccc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC56 |
SMILES
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CACTVS |
3.385 |
C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C[C@@H]56 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6)Cl)F)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H25ClFN3O5/c1-12(31)10-29-23(34)20-15-5-7-28(11-13-2-3-18(27)17(26)8-13)22(33)19(15)21(32)24(35)30(20)25(29)6-4-14-9-16(14)25/h2-3,8,12,14,16,31-32H,4-7,9-11H2,1H3/t12-,14-,16+,25+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SUYSDXIXCVFTRC-UCVJIWRCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (35 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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2015-05-14
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Last modified at ![](/pdbe/static/images/help.png)
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2015-10-02
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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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