BioLiP

PDB

BioLiP

PDB CCD ID:

A8L

Number of entries in BioLiP:

Chemical formula:

C19 H23 Cl N2 O2

InChI:

InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3

InChIKey:

ORYIJHQLVLSPRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
OpenEye OEToolkits 2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O
CACTVS 3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3

Name:

1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one

ZINC:

ZINC000026858666

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).