SEQ2FUN

BioLiP

PDB CCD ID: A1IHT
Number of entries in BioLiP: 1
Chemical formula: C28 H29 F N6 O S
InChI: InChI=1S/C28H29FN6OS/c1-19-11-22(14-30-13-19)28(36)33-15-24-5-6-25(16-33)35(24)27(21-3-2-4-23(29)12-21)26-17-34(32-31-26)9-7-20-8-10-37-18-20/h2-4,8,10-14,17-18,24-25,27H,5-7,9,15-16H2,1H3/t24-,25+,27-/m0/s1
InChIKey: SJCLQOKUUYZWNP-WEWMWRJBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)C(=O)N2CC3CCC(C2)N3C(c4cccc(c4)F)c5cn(nn5)CCc6ccsc6
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)C(=O)N2C[C@H]3CC[C@@H](C2)N3[C@@H](c4cccc(c4)F)c5cn(nn5)CCc6ccsc6
CACTVS 3.385Cc1cncc(c1)C(=O)N2C[C@@H]3CC[C@H](C2)N3[C@@H](c4cccc(F)c4)c5cn(CCc6cscc6)nn5
CACTVS 3.385Cc1cncc(c1)C(=O)N2C[CH]3CC[CH](C2)N3[CH](c4cccc(F)c4)c5cn(CCc6cscc6)nn5
Name:[(1~{S},5~{R})-8-[(~{S})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone
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).