BioLiP

PDB

BioLiP

PDB CCD ID:

JSW

Number of entries in BioLiP:

Chemical formula:

C18 H21 F2 N5 O2

InChI:

InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1

InChIKey:

KYFXWICBRBBWQQ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(cc(c4)F)F
OpenEye OEToolkits 2.0.7	Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@@H](CCN3)c4cc(cc(c4)F)F
CACTVS 3.385	Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4
CACTVS 3.385	Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4

Name:

[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone;
DHP77

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).