BioLiP

PDB

BioLiP

PDB CCD ID:

NQ9

Number of entries in BioLiP:

Chemical formula:

C21 H29 Cl2 N3 O3

InChI:

InChI=1S/C21H29Cl2N3O3/c22-13-19(27)25-14-15-7-11-26(12-8-15)20(28)21(9-5-17(24)6-10-21)29-18-3-1-16(23)2-4-18/h1-4,15,17H,5-14,24H2,(H,25,27)/t17-,21+

InChIKey:

KWPFQQCLIJGRNM-UEDWGHLCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
OpenEye OEToolkits 2.0.7	c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385	N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl

Name:

N-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

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).