SEQ2FUN

BioLiP

PDB CCD ID: A1ICN
Number of entries in BioLiP: 2
Chemical formula: C26 H24 Cl F N2 O3
InChI: InChI=1S/C26H24ClFN2O3/c1-32-20-11-9-16(25(29)31)23(24(20)28)22-17-14-26(21-8-5-13-30-21,15-6-3-2-4-7-15)33-19(17)12-10-18(22)27/h2-4,6-7,9-12,21,30H,5,8,13-14H2,1H3,(H2,29,31)/t21-,26-/m0/s1
InChIKey: ICQIMDKJYGSHPF-LVXARBLLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5
OpenEye OEToolkits 2.0.7COc1ccc(c(c1F)c2c(ccc3c2CC(O3)(c4ccccc4)C5CCCN5)Cl)C(=O)N
CACTVS 3.385COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C](Cc23)([CH]4CCCN4)c5ccccc5
OpenEye OEToolkits 2.0.7COc1ccc(c(c1F)c2c(ccc3c2C[C@](O3)(c4ccccc4)[C@@H]5CCCN5)Cl)C(=O)N
Name:2-[(2~{S})-5-chloranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-4-methoxy-benzamide
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).