BioLiP

PDB

BioLiP

PDB CCD ID:

M2E

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl N O2

InChI:

InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)12(16)14-7-1-2-11(15)8-14/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1

InChIKey:

ADLNHOSFBJIEBO-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N2CCC[C@@H](C2)O)Cl
CACTVS 3.385	O[C@H]1CCCN(C1)C(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N2CCCC(C2)O)Cl

Name:

(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone

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).