BioLiP

PDB

BioLiP

PDB CCD ID:

ZPV

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N2 O5 S

InChI:

InChI=1S/C20H21FN2O5S/c21-18-12-16(6-7-17(18)20(26)22-13-19(24)25)29(27,28)23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,24,25)

InChIKey:

IOUTWRYTULEKGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1ccc(C(=O)NCC(=O)O)c(F)c1)N1CCC(CC1)c1ccccc1
CACTVS 3.385	OC(=O)CNC(=O)c1ccc(cc1F)[S](=O)(=O)N2CCC(CC2)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CCN(CC2)S(=O)(=O)c3ccc(c(c3)F)C(=O)NCC(=O)O

Name:

N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine

ChEMBL:

CHEMBL5271929

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).