BioLiP

PDB

BioLiP

PDB CCD ID:

YB7

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N5 O2 S

InChI:

InChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-7-11(8-27)29-17/h2-4,6-7,14,25,27H,5,8,22H2,1H3,(H,26,28)/t14-/m0/s1

InChIKey:

BILBXEUAJZPBIW-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F
CACTVS 3.385	Cc1cc([nH]c1C(=O)N[CH](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F
CACTVS 3.385	Cc1cc([nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1cc([nH]c1C(=O)N[C@@H](CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F

Name:

~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide

ChEMBL:

CHEMBL4447583

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).