BioLiP

PDB

BioLiP

PDB CCD ID:

342

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O3

InChI:

InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1

InChIKey:

HHOPJGKEAIIIDF-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1n2ccnc2)OC3CCCN(C3)Cc4ccc5c(c4)OCO5
OpenEye OEToolkits 1.5.0	c1cc(ccc1n2ccnc2)O[C@H]3CCC[N@@](C3)Cc4ccc5c(c4)OCO5
ACDLabs 10.04	O1c2ccc(cc2OC1)CN5CCCC(Oc4ccc(n3ccnc3)cc4)C5
CACTVS 3.341	C1C[C@@H](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
CACTVS 3.341	C1C[CH](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5

Name:

(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

ChEMBL:

CHEMBL232827

DrugBank:

DB07011

ZINC:

ZINC000003819338

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).