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BioLiP

PDB CCD ID: YQ8
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl N3 O2
InChI: InChI=1S/C19H16ClN3O2/c1-11-8-14-17-15(9-16(24-2)18(14)25-3)21-10-22-19(17)23(11)13-6-4-12(20)5-7-13/h4-10H,1-3H3
InChIKey: JOBFAFOYRWCTPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(cc4)Cl
ACDLabs 12.01Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3ncnc1c32)OC
Name:4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline
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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