SEQ2FUN

BioLiP

PDB CCD ID: O5O
Number of entries in BioLiP: 1
Chemical formula: C34 H32 F3 N5 O2
InChI: InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22-,24+,28-/m0/s1
InChIKey: FOWCQWSLGBHNCT-SAYMBASOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[CH](NC(=O)c1cccc2nc(n([CH]3C[CH](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F
CACTVS 3.385CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F
OpenEye OEToolkits 2.0.7CCCC(c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC
ACDLabs 12.01FC(F)(F)c1ccc(cc1)C(CCC)NC(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC(C1)C(=O)NC
OpenEye OEToolkits 2.0.7CCC[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC
Name:(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-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).