SEQ2FUN

BioLiP

PDB CCD ID: G5R
Number of entries in BioLiP: 4
Chemical formula: C27 H41 N5 O4
InChI: InChI=1S/C27H41N5O4/c1-22-19-28-21-31(22)11-5-10-29-27(33)32(20-23-6-3-4-7-23)24-8-9-25(26(18-24)34-2)36-17-14-30-12-15-35-16-13-30/h8-9,18-19,21,23H,3-7,10-17,20H2,1-2H3,(H,29,33)
InChIKey: FVTOUNXWAFKVHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1OCCN2CCOCC2)N(CC3CCCC3)C(=O)NCCCn4cncc4C
OpenEye OEToolkits 2.0.7Cc1cncn1CCCNC(=O)N(CC2CCCC2)c3ccc(c(c3)OC)OCCN4CCOCC4
Name:1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
ChEMBL: CHEMBL5092802
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).