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BioLiP

PDB CCD ID: OJL
Number of entries in BioLiP: 1
Chemical formula: C32 H34 F3 N5 O4
InChI: InChI=1S/C32H34F3N5O4/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41)
InChIKey: AMHWQBGAKJESFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F
ACDLabs 12.01CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc54)c3)cc2C(F)(F)F)CC1
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4c5cc(c(cc5ncn4)OC)OC)C
Name:3-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide
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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