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BioLiP

PDB CCD ID: E5Q
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N2 O3
InChI: InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m0/s1
InChIKey: RFDVEAHRRMEOHK-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3cccnc3
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3cccnc3)O
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cccnc3)O
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol
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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