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BioLiP

PDB CCD ID: DI1
Number of entries in BioLiP: 1
Chemical formula: C30 H31 F3 N4 O3
InChI: InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
InChIKey: AOZPVMOOEJAZGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3
ACDLabs 12.01O=C5Nc4c(cc(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F)CN3CCN(CC)CC3)C)cc4)C5
OpenEye OEToolkits 1.9.2CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)C
Name:4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
ChEMBL: CHEMBL3421914
ZINC: ZINC000096174842
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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