SEQ2FUN

BioLiP

PDB CCD ID: A1AI0
Number of entries in BioLiP: 4
Chemical formula: C31 H35 Cl F2 N2 O2
InChI: InChI=1S/C31H35ClF2N2O2/c32-30-23(7-5-10-29(30)37)19-36(22-31(15-3-4-16-31)27-8-1-2-9-28(27)34)24-11-13-25(14-12-24)38-26-20-35(21-26)18-6-17-33/h1-2,5,7-14,26,37H,3-4,6,15-22H2
InChIKey: IQQNTEIXXROPQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)F
CACTVS 3.385Oc1cccc(CN(CC2(CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)c1Cl
ACDLabs 12.01FCCCN1CC(Oc2ccc(cc2)N(Cc2cccc(O)c2Cl)CC2(CCCC2)c2ccccc2F)C1
Name:2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol
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).