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BioLiP

PDB CCD ID: O08
Number of entries in BioLiP: 1
Chemical formula: C26 H26 Cl F N4 O5
InChI: InChI=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
InChIKey: PMUWBFKMLGLUTF-KNUWZQJKSA-N
SMILES:
SoftwareSMILES
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
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
CACTVS 3.385COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1
Name:~{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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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