SEQ2FUN

BioLiP

PDB CCD ID: A1BY7
Number of entries in BioLiP: 1
Chemical formula: C19 H24 Cl N3 O3
InChI: InChI=1S/C19H24ClN3O3/c1-12(2)26-19(25)22-14-5-8-23(9-6-14)11-13-10-16(20)15-4-3-7-21-17(15)18(13)24/h3-4,7,10,12,14,24H,5-6,8-9,11H2,1-2H3,(H,22,25)
InChIKey: CWIXCQOSULUGBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)OC(=O)NC1CCN(CC1)Cc2cc(c3cccnc3c2O)Cl
ACDLabs 14.52CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
CACTVS 3.385CC(C)OC(=O)NC1CCN(CC1)Cc2cc(Cl)c3cccnc3c2O
Name:propan-2-yl {1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl}carbamate
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).