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BioLiP

PDB CCD ID: E44
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl N4 O
InChI: InChI=1S/C17H15ClN4O/c1-23-12-6-7-14-11(10-12)4-3-9-22(14)16-15-13(5-2-8-19-15)20-17(18)21-16/h2,5-8,10H,3-4,9H2,1H3
InChIKey: QDLGKFNCVHBEOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(Cl)nc1cccnc1c(n2)N4c3ccc(cc3CCC4)OC
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)CCCN2c3c4c(cccn4)nc(n3)Cl
CACTVS 3.385COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34
Name:2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine
ChEMBL: CHEMBL4067605
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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