SEQ2FUN

BioLiP

PDB CCD ID: A1L3M
Number of entries in BioLiP: 3
Chemical formula: C27 H26 F3 N3 O2
InChI: InChI=1S/C27H26F3N3O2/c28-27(29,30)21-11-9-18(10-12-21)22-8-4-7-20-17-33(16-15-23(20)22)26(35)32-24(13-14-25(31)34)19-5-2-1-3-6-19/h1-12,24H,13-17H2,(H2,31,34)(H,32,35)/t24-/m1/s1
InChIKey: HWEZEMYRSACYJY-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CCC(=O)N)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2
CACTVS 3.385NC(=O)CC[CH](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
CACTVS 3.385NC(=O)CC[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](CCC(=O)N)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2
Name:~{N}-[(1~{S})-4-azanyl-4-oxidanylidene-1-phenyl-butyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
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).