BioLiP

PDB

BioLiP

PDB CCD ID:

YDT

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N5 O4 S

InChI:

InChI=1S/C22H22FN5O4S/c1-13-21(33(30,31)28-7-5-18-14(12-28)10-25-26-18)9-19(27(13)2)22(29)24-11-16-15-6-8-32-20(15)4-3-17(16)23/h3-4,6,8-10H,5,7,11-12H2,1-2H3,(H,24,29)(H,25,26)

InChIKey:

YVXDXTXKLFZFOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](=O)(=O)N4CCc5[nH]ncc5C4
OpenEye OEToolkits 2.0.7	Cc1c(cc(n1C)C(=O)NCc2c3ccoc3ccc2F)S(=O)(=O)N4CCc5c(cn[nH]5)C4

Name:

N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

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).