BioLiP

PDB

BioLiP

PDB CCD ID:

A1CHB

Number of entries in BioLiP:

Chemical formula:

C20 H21 F2 N3 O2 S2

InChI:

InChI=1S/C20H21F2N3O2S2/c1-12-19(29(3,23)27)28-20(24-12)25(2)18(26)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)22/h4-9,11,27H,10,23H2,1-3H3

InChIKey:

XMZIBPDSCWYNDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)S(C)(N)O
OpenEye OEToolkits 3.1.0.0	Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)[S@@](C)(N)O
CACTVS 3.385	CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S](C)(N)O
ACDLabs 14.52	Cc1nc(sc1S(C)(N)O)N(C)C(=O)Cc1ccc(cc1)c1cc(F)ccc1F
CACTVS 3.385	CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S@](C)(N)O

Name:

N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide

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).