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BioLiP Library

PDB CCD ID: YQ7
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl N5 O
InChI: InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
InChIKey: FVTXWRGKBOWNPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
OpenEye OEToolkits 2.0.7Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C
CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C
Name:(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
ChEMBL: CHEMBL4863477
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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