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BioLiP

PDB CCD ID: O5I
Number of entries in BioLiP: 2
Chemical formula: C20 H27 Cl2 N3 O2
InChI: InChI=1S/C20H27Cl2N3O2/c21-13-18(26)23-14-15-7-11-25(12-8-15)19(27)20(9-1-2-10-20)24-17-5-3-16(22)4-6-17/h3-6,15,24H,1-2,7-14H2,(H,23,26)
InChIKey: NJCJNBJGRFJESB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3
Name:2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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