SEQ2FUN

BioLiP

PDB CCD ID: A1CEL
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Cl F N5 O3
InChI: InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@H]1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C
CACTVS 3.385COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[CH]4C
ACDLabs 14.52CN1CC(C)N(CC1)C(=O)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
OpenEye OEToolkits 3.1.0.0CC1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C
CACTVS 3.385COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[C@H]4C
Name:4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate
ChEMBL: CHEMBL3623290
DrugBank: DB14795
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).