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811 : Summary
Code
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811
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One-letter code
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X
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Molecule name
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2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid
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Synonyms
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Cilofexor
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Systematic names
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Formula
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C28 H22 Cl3 N3 O5
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Formal charge
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0
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Molecular weight
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586.85 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl |
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IUPAC InChI | InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) |
IUPAC InChI key | KZSKGLFYQAYZCO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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61 (39 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2021-11-10
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Last modified at
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2022-03-11
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Status
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Released
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Obsoleted
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Not Assigned
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