SEQ2FUN

BioLiP

PDB CCD ID: WFT
Number of entries in BioLiP: 2
Chemical formula: C25 H29 N5 O S
InChI: InChI=1S/C25H29N5OS/c1-14-2-9-21-22(26)23(32-25(21)27-14)24(31)29-17-5-3-16-11-20(8-4-15(16)10-17)30-12-18-6-7-19(13-30)28-18/h2,4,8-9,11,17-19,28H,3,5-7,10,12-13,26H2,1H3,(H,29,31)/t17-,18-,19+/m0/s1
InChIKey: UZKKSCQGVUDMFY-GBESFXJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c(sc2n1)C(=O)NC3CCc4cc(ccc4C3)N5CC6CCC(C5)N6)N
OpenEye OEToolkits 2.0.7Cc1ccc2c(c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5C[C@H]6CC[C@@H](C5)N6)N
CACTVS 3.385Cc1ccc2c(N)c(sc2n1)C(=O)N[CH]3CCc4cc(ccc4C3)N5C[CH]6CC[CH](C5)N6
CACTVS 3.385Cc1ccc2c(N)c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5C[C@@H]6CC[C@H](C5)N6
Name:3-azanyl-N-[(2S)-6-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-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).