SEQ2FUN

BioLiP

PDB CCD ID: 8WD
Number of entries in BioLiP: 1
Chemical formula: C20 H30 N4 O4 S
InChI: InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17-
InChIKey: JYZQPJRVTADXNE-BSBCAUIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(onc1C(=O)NC2CC3CCC(C2)N3S(=O)(=O)C4CCC(CC4)N)C5CC5
CACTVS 3.385N[CH]1CC[CH](CC1)[S](=O)(=O)N2[CH]3CC[CH]2C[CH](C3)NC(=O)c4cc(on4)C5CC5
ACDLabs 12.01NC1CCC(CC1)S(=O)(=O)N2C3CCC2CC(C3)NC(c5noc(C4CC4)c5)=O
OpenEye OEToolkits 2.0.6c1c(onc1C(=O)NC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)C4CCC(CC4)N)C5CC5
CACTVS 3.385N[C@H]1CC[C@@H](CC1)[S](=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c4cc(on4)C5CC5
Name:N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-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).