BioLiP

PDB

BioLiP

PDB CCD ID:

DNK

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O3

InChI:

InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1

InChIKey:

RWIUNGUJHWADDD-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
OpenEye OEToolkits 2.0.6	CC(C)C(c1ccccc1)C(=O)N2CCC3(CC2)Oc4ccccc4O3
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](c1ccccc1)C(=O)N2CCC3(CC2)Oc4ccccc4O3
CACTVS 3.385	CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4

Name:

(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

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).