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2RI : Summary
Code ![](/pdbe/static/images/help.png)
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2RI
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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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(2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide
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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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C30 H26 F N3 O4
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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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511.544 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 |
3.385 |
C[CH](O)C(=O)N([CH](C(=O)N[CH](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1ccc(cc1)F)NC(=O)C(c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)C(C)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)C(=O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H](c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)[C@@H](C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H26FN3O4/c1-18(20-9-11-22(31)12-10-20)33-29(36)28(21-6-5-15-32-17-21)34(30(37)19(2)35)23-13-14-25-24-7-3-4-8-26(24)38-27(25)16-23/h3-19,28,35H,1-2H3,(H,33,36)/t18-,19+,28+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZZPWEZVCHNBBBZ-DORSKGMSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (38 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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2021-07-09
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Last modified at ![](/pdbe/static/images/help.png)
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2021-07-16
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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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