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FJD : Summary
Code ![](/pdbe/static/images/help.png)
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FJD
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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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3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
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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 H28 Cl N4 O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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464.001 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 |
C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4oc(cn4)c5sc(Cl)cc5 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4ncc(o4)c5ccc(s5)Cl |
Canonical SMILES
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CACTVS |
3.352 |
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4oc(cn4)c5sc(Cl)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ncc(o4)c5ccc(s5)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AYOZEWNCAPQIAE-ZQEOTTOMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (31 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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2011-01-13
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Last modified at ![](/pdbe/static/images/help.png)
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2011-12-23
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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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