BioLiP

PDB

BioLiP

PDB CCD ID:

82M

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl F N4 O2 S

InChI:

InChI=1S/C18H18ClFN4O2S/c1-9-16(8-25)27-18(22-9)15(7-21)24-17(26)14-5-4-13(23-14)10-2-3-11(19)12(20)6-10/h2-6,15,23,25H,7-8,21H2,1H3,(H,24,26)/t15-/m0/s1

InChIKey:

TYOUIZRAPWQCSE-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(sc(n1)[C@H](CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO
CACTVS 3.385	Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3
ACDLabs 12.01	C(C(NC(=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3)CO)N
OpenEye OEToolkits 2.0.6	Cc1c(sc(n1)C(CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO
CACTVS 3.385	Cc1nc(sc1CO)[CH](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3

Name:

N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL3964137

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).