BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGO

Number of entries in BioLiP:

Chemical formula:

C17 H15 F N4 O S

InChI:

InChI=1S/C17H15FN4OS/c18-11-5-6-16-12(9-11)13(7-8-24-16)20-17(23)21-22-10-19-14-3-1-2-4-15(14)22/h1-6,9-10,13H,7-8H2,(H2,20,21,23)/t13-/m0/s1

InChIKey:

UYXIALZFEONGAS-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc2SCC[C@H](NC(=O)Nn3cnc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ncn2NC(=O)N[C@H]3CCSc4c3cc(cc4)F
CACTVS 3.385	Fc1ccc2SCC[CH](NC(=O)Nn3cnc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ncn2NC(=O)NC3CCSc4c3cc(cc4)F

Name:

1-(benzimidazol-1-yl)-3-[(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-thiochromen-4-yl]urea

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).