SEQ2FUN

BioLiP

PDB CCD ID: A1CCZ
Number of entries in BioLiP: 5
Chemical formula: C27 H29 F3 N2 O
InChI: InChI=1S/C27H29F3N2O/c1-26(2,3)21-12-10-18(11-13-21)24(31-22-15-19-7-4-5-8-20(19)16-22)17-32-14-6-9-23(25(32)33)27(28,29)30/h4-14,22,24,31H,15-17H2,1-3H3/t24-/m1/s1
InChIKey: ARDZNPZYNMTXDH-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		CC(C)(C)c1ccc(cc1)[C@@H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3
OpenEye OEToolkits 3.1.0.0CC(C)(C)c1ccc(cc1)C(CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3
ACDLabs 14.52CC(C)(C)c1ccc(cc1)C(NC1Cc2ccccc2C1)CN1C=CC=C(C1=O)C(F)(F)F
CACTVS 3.385CC(C)(C)c1ccc(cc1)[CH](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3
Name:1-{(2S)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one
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).