SEQ2FUN

BioLiP

PDB CCD ID: A1ILY
Number of entries in BioLiP: 1
Chemical formula: C22 H27 Cl N2 O2
InChI: InChI=1S/C22H27ClN2O2/c1-3-22(26)25(15(2)16-4-6-17(23)7-5-16)19-9-12-20(13-10-19)27-21-11-8-18(24)14-21/h4-7,9-10,12-13,15,18,21H,3,8,11,14,24H2,1-2H3/t15?,18-,21+/m0/s1
InChIKey: PQLXGIZCLMGGSB-RJJXBHFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(C)c3ccc(cc3)Cl
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](C)c3ccc(cc3)Cl
CACTVS 3.385CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](N)C3)cc2
Name:~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide
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).