BioLiP

PDB

BioLiP

PDB CCD ID:

LH7

Number of entries in BioLiP:

Chemical formula:

C16 H18 F N3 O3 S

InChI:

InChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1

InChIKey:

CCMSFWYJLMKKKU-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(cnn1C2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F
CACTVS 3.385	Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[C@H]3CC[S](=O)(=O)C3
OpenEye OEToolkits 2.0.6	Cc1c(cnn1[C@H]2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F
CACTVS 3.385	Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[CH]3CC[S](=O)(=O)C3
ACDLabs 12.01	n2n(C1CCS(C1)(=O)=O)c(C)c(c2)C(NCc3ccc(cc3)F)=O

Name:

1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide

ChEMBL:

CHEMBL4906424

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).