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BioLiP

PDB CCD ID: GXI
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Cl F N3 O
InChI: InChI=1S/C16H13ClFN3O/c1-21(11-4-6-12(22-2)7-5-11)15-13-8-3-10(18)9-14(13)19-16(17)20-15/h3-9H,1-2H3
InChIKey: YDRSHVVNDQRNJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)N(C)c2nc(Cl)nc3cc(F)ccc23
OpenEye OEToolkits 2.0.7CN(c1ccc(cc1)OC)c2c3ccc(cc3nc(n2)Cl)F
Name:2-chloranyl-7-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
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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