BioLiP

PDB

BioLiP

PDB CCD ID:

JR5

Number of entries in BioLiP:

Chemical formula:

C18 H21 F N4 O3 S

InChI:

InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1

InChIKey:

ZYGWHQCDHVLXGI-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6	Cn1c(c2c(n1)CCC2)NC(=O)C3CCCN3S(=O)(=O)c4ccc(cc4)F
OpenEye OEToolkits 2.0.6	Cn1c(c2c(n1)CCC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4)F
CACTVS 3.385	Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4

Name:

(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide

ZINC:

ZINC000035596684

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).