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BioLiP

PDB CCD ID: O32
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N5 O2
InChI: InChI=1S/C22H21N5O2/c1-13(17-10-22(28)24-11-17)29-20-9-16(8-19-18(20)4-3-7-23-19)15-5-6-21-26-25-14(2)27(21)12-15/h3-9,12-13,17H,10-11H2,1-2H3,(H,24,28)/t13-,17-/m1/s1
InChIKey: SWYIYUTZOKDDCD-CXAGYDPISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)OC(C)C5CC(=O)NC5
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)O[C@H](C)[C@@H]5CC(=O)NC5
CACTVS 3.385C[CH](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CNC(=O)C5
CACTVS 3.385C[C@@H](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[C@H]5CNC(=O)C5
Name:(4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
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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