BioLiP

PDB

BioLiP

PDB CCD ID:

DO5

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl N O4

InChI:

InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1

InChIKey:

GYIGPNZLXGKQBD-KUHUBIRLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](O)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6	CC(C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O
CACTVS 3.385	C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6	C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O

Name:

(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-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).