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BioLiP

PDB CCD ID: 8WH
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N5 O4
InChI: InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)
InChIKey: PJYOPNLTNBDQPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5
CACTVS 3.385OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
Name:3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
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)(download the PDF file).
  • 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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