SEQ2FUN

BioLiP

PDB CCD ID: SJI
Number of entries in BioLiP: 12
Chemical formula: C24 H36 N4 O2
InChI: InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
InChIKey: WGCGFOZDARLLJO-UWJYYQICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc2c(c1)nc(n2[C@H]3CCN(C[C@@H]3C)CC4(CCCCC4)O)C
CACTVS 3.385CCNC(=O)c1ccc2n([C@H]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1
ACDLabs 12.01CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc2c(c1)nc(n2C3CCN(CC3C)CC4(CCCCC4)O)C
CACTVS 3.385CCNC(=O)c1ccc2n([CH]3CCN(C[CH]3C)CC4(O)CCCCC4)c(C)nc2c1
Name:N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-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).