SEQ2FUN

BioLiP

PDB CCD ID: A1I52
Number of entries in BioLiP: 4
Chemical formula: C30 H31 Cl2 F N4 O4
InChI: InChI=1S/C30H31Cl2FN4O4/c31-24-13-6-20(17-25(24)32)14-16-40-23-11-4-19(5-12-23)18-27-36-29(37-41-27)28(38)26(3-1-2-15-34)35-30(39)21-7-9-22(33)10-8-21/h4-13,17,26,28,38H,1-3,14-16,18,34H2,(H,35,39)/t26-,28-/m0/s1
InChIKey: VDZJQCQLVMCFBD-XCZPVHLTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2nc(no2)[C@H]([C@H](CCCCN)NC(=O)c3ccc(cc3)F)O)OCCc4ccc(c(c4)Cl)Cl
CACTVS 3.385NCCCC[CH](NC(=O)c1ccc(F)cc1)[CH](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2
CACTVS 3.385NCCCC[C@H](NC(=O)c1ccc(F)cc1)[C@H](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2nc(no2)C(C(CCCCN)NC(=O)c3ccc(cc3)F)O)OCCc4ccc(c(c4)Cl)Cl
Name:~{N}-[(1~{S},2~{S})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-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).