SEQ2FUN

BioLiP

PDB CCD ID: G3T
Number of entries in BioLiP: 1
Chemical formula: C22 H35 N3 O3
InChI: InChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKey: PSVUAGRHPQWOOO-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCCCC3
CACTVS 3.385CC(C)(C)N1CCO[CH](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
CACTVS 3.385CC(C)(C)N1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
OpenEye OEToolkits 2.0.6CC(C)(C)N1CCOC(C1)COc2ccc(cc2)NC(=O)NC3CCCCC3
Name:1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea
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).