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- ChemComp-O08: ~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: O08
NameName: ~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide

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Chemical information

Composition
Formula: C26H26ClFN4O5 / Number of atoms: 63 / Formula weight: 528.96 / Formal charge: 0
Others

6tw9

Type: non-polymer / PDB classification: HETAIN / Three letter code: O08 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TW9
History
Create componentJan 13, 2020
Initial releaseJan 27, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc([CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1Cl)OC)NC(=O)C2CC(CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1Cl)OC)NC(=O)[C@@H]2C[C@H](CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O

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InChI

InChI 1.03InChI=1S/C26H26ClFN4O5/c1-14(19-6-5-18(37-2)11-20(19)27)30-26(36)23-10-17(33)13-32(23)24(34)12-29-25(35)22-7-3-15-9-16(28)4-8-21(15)31-22/h3-9,11,14,17,23,33H,10,12-13H2,1-2H3,(H,29,35)(H,30,36)/t14-,17+,23-/m0/s1

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InChIKey

InChI 1.03PMUWBFKMLGLUTF-KNUWZQJKSA-N

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PDB entries

Showing all 1 items

PDB-6tw9:
HumRadA22F in complex with CAM833

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