BioLiP

PDB

BioLiP

PDB CCD ID:

ZE9

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O3

InChI:

InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1

InChIKey:

PRJVEKCLDLKKGJ-VXGBXAGGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1N[C@H](C[C@@H]1c2occc2)c3oc(C)cc3
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C2CC(N(N2)C(=O)C)c3ccco3
ACDLabs 12.01	CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C2C[C@@H](N(N2)C(=O)C)c3ccco3
CACTVS 3.385	CC(=O)N1N[CH](C[CH]1c2occc2)c3oc(C)cc3

Name:

1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-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).