SEQ2FUN

BioLiP

PDB CCD ID: A1BL8
Number of entries in BioLiP: 1
Chemical formula: C29 H22 F3 N3 O4 S
InChI: InChI=1S/C29H22F3N3O4S/c30-29(31,32)18-9-11-20(12-10-18)34-27(39)25-23(15-24(36)37)35-28(40-25)21-8-4-5-16-13-17(14-22(16)21)26(38)33-19-6-2-1-3-7-19/h1-12,17H,13-15H2,(H,33,38)(H,34,39)(H,36,37)/t17-/m1/s1
InChIKey: SPEQVIALGGLTAG-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)NC(=O)C2Cc3cccc(c3C2)c4nc(c(s4)C(=O)Nc5ccc(cc5)C(F)(F)F)CC(=O)O
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)NC(=O)[C@@H]2Cc3cccc(c3C2)c4nc(c(s4)C(=O)Nc5ccc(cc5)C(F)(F)F)CC(=O)O
CACTVS 3.385OC(=O)Cc1nc(sc1C(=O)Nc2ccc(cc2)C(F)(F)F)c3cccc4C[CH](Cc34)C(=O)Nc5ccccc5
ACDLabs 14.52FC(F)(F)c1ccc(cc1)NC(=O)c1sc(nc1CC(=O)O)c1cccc2CC(Cc12)C(=O)Nc1ccccc1
CACTVS 3.385OC(=O)Cc1nc(sc1C(=O)Nc2ccc(cc2)C(F)(F)F)c3cccc4C[C@H](Cc34)C(=O)Nc5ccccc5
Name:(2-[(2R)-2-(phenylcarbamoyl)-2,3-dihydro-1H-inden-4-yl]-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid
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).